(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid

C19H26F2N2O4 — CID 176511226

IUPAC(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid
SMILESN[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](CC1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C19H26F2N2O4/c20-19(21)8-6-13(7-9-19)11-15(18(26)27)23-17(25)16(24)14(22)10-12-4-2-1-3-5-12/h1-5,13-16,24H,6-11,22H2,(H,23,25)(H,26,27)/t14-,15+,16+/m1/s1
InChIKeyRENQXOIAHKLXAE-PMPSAXMXSA-N
MW384.42 g/mol
LogP1.70
Rot. Bonds8

About (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid (PubChem CID 176511226) has the molecular formula C19H26F2N2O4 and a molecular weight of 384.42 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid
PubChem CID176511226
Molecular FormulaC19H26F2N2O4
Molecular Weight384.42 g/mol
Exact Mass384.19
IUPAC Name(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid
SMILESN[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](CC1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C19H26F2N2O4/c20-19(21)8-6-13(7-9-19)11-15(18(26)27)23-17(25)16(24)14(22)10-12-4-2-1-3-5-12/h1-5,13-16,24H,6-11,22H2,(H,23,25)(H,26,27)/t14-,15+,16+/m1/s1
InChIKeyRENQXOIAHKLXAE-PMPSAXMXSA-N
XLogP1.70
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(2S)-2-[[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;molecular hydrogen
CID 159435326
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide
CID 66644721
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide;dihydrochloride
CID 66644720
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid
CID 176511213
(2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 146013652
3-amino-N-cyclopentyl-2-hydroxy-4-phenylbutanamide
CID 23297928
2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 172569317
(3S)-3-amino-N-(cyclopentylmethyl)-2-hydroxy-4-phenylbutanamide
CID 56998596
2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid
CID 90655730
(2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid
CID 12819558
ethyl (2S)-2-[[(3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]propanoate;hydrochloride
CID 20660285

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid (CID 176511226) is (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid is N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](CC1CCC(F)(F)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid?
The InChIKey is RENQXOIAHKLXAE-PMPSAXMXSA-N. The full InChI is InChI=1S/C19H26F2N2O4/c20-19(21)8-6-13(7-9-19)11-15(18(26)27)23-17(25)16(24)14(22)10-12-4-2-1-3-5-12/h1-5,13-16,24H,6-11,22H2,(H,23,25)(H,26,27)/t14-,15+,16+/m1/s1.
What are the key properties of (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid?
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid has a molecular weight of 384.42 g/mol, XLogP of 1.70, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid is sourced from PubChem (CID 176511226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).