(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid

C19H18F2N2O6 — CID 172569438

IUPAC(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid
SMILESN[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@H](C(=O)O)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C19H18F2N2O6/c20-19(21)28-13-8-4-7-11(16(13)29-19)14(18(26)27)23-17(25)15(24)12(22)9-10-5-2-1-3-6-10/h1-8,12,14-15,24H,9,22H2,(H,23,25)(H,26,27)/t12-,14+,15+/m1/s1
InChIKeyKPXYQMBWUSUWMW-SNPRPXQTSA-N
MW408.36 g/mol
LogP1.18
Rot. Bonds7

About (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid (PubChem CID 172569438) has the molecular formula C19H18F2N2O6 and a molecular weight of 408.36 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid
PubChem CID172569438
Molecular FormulaC19H18F2N2O6
Molecular Weight408.36 g/mol
Exact Mass408.11
IUPAC Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid
SMILESN[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@H](C(=O)O)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C19H18F2N2O6/c20-19(21)28-13-8-4-7-11(16(13)29-19)14(18(26)27)23-17(25)15(24)12(22)9-10-5-2-1-3-6-10/h1-8,12,14-15,24H,9,22H2,(H,23,25)(H,26,27)/t12-,14+,15+/m1/s1
InChIKeyKPXYQMBWUSUWMW-SNPRPXQTSA-N
XLogP1.18
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid
CID 176511233
(2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 172569424
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide
CID 66644721
N-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 118296365
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid
CID 176511226
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide;dihydrochloride
CID 66644720
(2S)-2-[[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;molecular hydrogen
CID 159435326
3-amino-N-cyclopentyl-2-hydroxy-4-phenylbutanamide
CID 23297928
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 121452393
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881933
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2,2,2-trifluoroethyl)butanamide
CID 69029068
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid
CID 176511213

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid (CID 172569438) is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid is N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@H](C(=O)O)c1cccc2c1OC(F)(F)O2.
What is the InChIKey of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid?
The InChIKey is KPXYQMBWUSUWMW-SNPRPXQTSA-N. The full InChI is InChI=1S/C19H18F2N2O6/c20-19(21)28-13-8-4-7-11(16(13)29-19)14(18(26)27)23-17(25)15(24)12(22)9-10-5-2-1-3-6-10/h1-8,12,14-15,24H,9,22H2,(H,23,25)(H,26,27)/t12-,14+,15+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid?
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid has a molecular weight of 408.36 g/mol, XLogP of 1.18, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid is sourced from PubChem (CID 172569438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).