(6S)-2,6-diamino-7-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-fluoro-7-oxoheptanoic acid

C13H23FN4O6 — CID 18611958

IUPAC(6S)-2,6-diamino-7-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-fluoro-7-oxoheptanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(F)C(N)C(=O)O)C(=O)O
InChIInChI=1S/C13H23FN4O6/c1-5(10(19)18-6(2)12(21)22)17-11(20)8(15)4-3-7(14)9(16)13(23)24/h5-9H,3-4,15-16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)(H,23,24)/t5-,6-,7?,8-,9?/m0/s1
InChIKeyHHFCGXYNWCPRGN-NUPYAZKJSA-N
MW350.35 g/mol
LogP-2.06
Rot. Bonds10

About (6S)-2,6-diamino-7-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-fluoro-7-oxoheptanoic acid

(6S)-2,6-diamino-7-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-fluoro-7-oxoheptanoic acid (PubChem CID 18611958) has the molecular formula C13H23FN4O6 and a molecular weight of 350.35 g/mol. Its IUPAC name is (6S)-2,6-diamino-7-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-fluoro-7-oxoheptanoic acid.

Molecular Properties

Compound Name(6S)-2,6-diamino-7-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-fluoro-7-oxoheptanoic acid
PubChem CID18611958
Molecular FormulaC13H23FN4O6
Molecular Weight350.35 g/mol
Exact Mass350.16
IUPAC Name(6S)-2,6-diamino-7-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-fluoro-7-oxoheptanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(F)C(N)C(=O)O)C(=O)O
InChIInChI=1S/C13H23FN4O6/c1-5(10(19)18-6(2)12(21)22)17-11(20)8(15)4-3-7(14)9(16)13(23)24/h5-9H,3-4,15-16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)(H,23,24)/t5-,6-,7?,8-,9?/m0/s1
InChIKeyHHFCGXYNWCPRGN-NUPYAZKJSA-N
XLogP-2.06
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.35
LogP ≤ 5-2.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid
CID 162820848
2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoic acid
CID 18218968
(2S)-2-(2-aminohexanoylamino)propanoic acid
CID 51063258
4-amino-5-[[4-carboxy-1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264447
(2S)-2-(2,6-diaminohexanoylamino)propanoic acid
CID 130447045
(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid
CID 54238921
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
(2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]propanoic acid
CID 11949297
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 16758239
2-[2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]propanoylamino]propanoic acid
CID 4079599
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 5478841
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101209600

Frequently Asked Questions

What is the IUPAC name of (6S)-2,6-diamino-7-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-fluoro-7-oxoheptanoic acid?
The IUPAC name of (6S)-2,6-diamino-7-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-fluoro-7-oxoheptanoic acid (CID 18611958) is (6S)-2,6-diamino-7-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-fluoro-7-oxoheptanoic acid.
What is the SMILES notation for (6S)-2,6-diamino-7-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-fluoro-7-oxoheptanoic acid?
The canonical SMILES for (6S)-2,6-diamino-7-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-fluoro-7-oxoheptanoic acid is C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(F)C(N)C(=O)O)C(=O)O.
What is the InChIKey of (6S)-2,6-diamino-7-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-fluoro-7-oxoheptanoic acid?
The InChIKey is HHFCGXYNWCPRGN-NUPYAZKJSA-N. The full InChI is InChI=1S/C13H23FN4O6/c1-5(10(19)18-6(2)12(21)22)17-11(20)8(15)4-3-7(14)9(16)13(23)24/h5-9H,3-4,15-16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)(H,23,24)/t5-,6-,7?,8-,9?/m0/s1.
What are the key properties of (6S)-2,6-diamino-7-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-fluoro-7-oxoheptanoic acid?
(6S)-2,6-diamino-7-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-fluoro-7-oxoheptanoic acid has a molecular weight of 350.35 g/mol, XLogP of -2.06, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,6-diamino-7-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-3-fluoro-7-oxoheptanoic acid is sourced from PubChem (CID 18611958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).