(2S)-2-[[(2S)-2-[[2-amino-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid;hydrochloride

C16H28ClF2N3O9 — CID 57411659

IUPAC(2S)-2-[[(2S)-2-[[2-amino-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid;hydrochloride
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)C(N)CC(F)(F)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O.Cl
InChIInChI=1S/C16H27F2N3O9.ClH/c1-5(13(26)21-6(2)15(28)29)20-14(27)7(19)3-16(17,18)12-11(25)10(24)9(23)8(4-22)30-12;/h5-12,22-25H,3-4,19H2,1-2H3,(H,20,27)(H,21,26)(H,28,29);1H/t5-,6-,7?,8+,9-,10-,11+,12+;/m0./s1
InChIKeyNZMFBBIVGWFKDR-CMUJUYOMSA-N
MW479.86 g/mol
LogP-3.30
Rot. Bonds9

About (2S)-2-[[(2S)-2-[[2-amino-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid;hydrochloride

(2S)-2-[[(2S)-2-[[2-amino-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid;hydrochloride (PubChem CID 57411659) has the molecular formula C16H28ClF2N3O9 and a molecular weight of 479.86 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-amino-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-amino-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid;hydrochloride
PubChem CID57411659
Molecular FormulaC16H28ClF2N3O9
Molecular Weight479.86 g/mol
Exact Mass479.15
IUPAC Name(2S)-2-[[(2S)-2-[[2-amino-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid;hydrochloride
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)C(N)CC(F)(F)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O.Cl
InChIInChI=1S/C16H27F2N3O9.ClH/c1-5(13(26)21-6(2)15(28)29)20-14(27)7(19)3-16(17,18)12-11(25)10(24)9(23)8(4-22)30-12;/h5-12,22-25H,3-4,19H2,1-2H3,(H,20,27)(H,21,26)(H,28,29);1H/t5-,6-,7?,8+,9-,10-,11+,12+;/m0./s1
InChIKeyNZMFBBIVGWFKDR-CMUJUYOMSA-N
XLogP-3.30
TPSA211.67 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.86
LogP ≤ 5-3.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-2-[[2-amino-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid;hydrochloride with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[2-(chloroamino)-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid
CID 162563907
(2S)-2-amino-9,9-difluoro-N-[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanamide
CID 159665377
(2S)-2-amino-3-methyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;hydrochloride
CID 53376706
(2S)-4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoic acid
CID 57411432
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
3-[2-[[2-amino-4-oxo-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]propanoylamino]propylthallium
CID 143550107
(2R,5S)-5-[[(2S)-2-amino-9-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonanoyl]amino]-2-methyl-4-oxohexanoic acid
CID 159329375
(2R)-2-[[(2R)-2,3-diaminopropanoyl]amino]propanoic acid;dihydrochloride
CID 11949294
(6S)-2,6-diamino-7-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-fluoro-7-oxoheptanoic acid
CID 18611958
[(2S)-1-oxo-1-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamic acid
CID 71281476
(2S)-2-[[(2S)-2-amino-5-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanoyl]amino]propanoic acid
CID 58004524
2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoic acid
CID 18218968

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-amino-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-amino-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid;hydrochloride (CID 57411659) is (2S)-2-[[(2S)-2-[[2-amino-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-amino-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-amino-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid;hydrochloride is C[C@H](NC(=O)[C@H](C)NC(=O)C(N)CC(F)(F)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O.Cl.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-amino-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid;hydrochloride?
The InChIKey is NZMFBBIVGWFKDR-CMUJUYOMSA-N. The full InChI is InChI=1S/C16H27F2N3O9.ClH/c1-5(13(26)21-6(2)15(28)29)20-14(27)7(19)3-16(17,18)12-11(25)10(24)9(23)8(4-22)30-12;/h5-12,22-25H,3-4,19H2,1-2H3,(H,20,27)(H,21,26)(H,28,29);1H/t5-,6-,7?,8+,9-,10-,11+,12+;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-amino-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid;hydrochloride?
(2S)-2-[[(2S)-2-[[2-amino-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid;hydrochloride has a molecular weight of 479.86 g/mol, XLogP of -3.30, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-amino-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 57411659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).