(2R,3S)-3-(butoxycarbonylamino)-3-(4-chlorophenyl)-2-hydroxypropanoic acid

C14H18ClNO5 — CID 22877110

IUPAC(2R,3S)-3-(butoxycarbonylamino)-3-(4-chlorophenyl)-2-hydroxypropanoic acid
SMILESCCCCOC(=O)N[C@@H](c1ccc(Cl)cc1)[C@@H](O)C(=O)O
InChIInChI=1S/C14H18ClNO5/c1-2-3-8-21-14(20)16-11(12(17)13(18)19)9-4-6-10(15)7-5-9/h4-7,11-12,17H,2-3,8H2,1H3,(H,16,20)(H,18,19)/t11-,12+/m0/s1
InChIKeyOWWIRDZXXYIXLM-NWDGAFQWSA-N
MW315.75 g/mol
LogP2.35
Rot. Bonds7

About (2R,3S)-3-(butoxycarbonylamino)-3-(4-chlorophenyl)-2-hydroxypropanoic acid

(2R,3S)-3-(butoxycarbonylamino)-3-(4-chlorophenyl)-2-hydroxypropanoic acid (PubChem CID 22877110) has the molecular formula C14H18ClNO5 and a molecular weight of 315.75 g/mol. Its IUPAC name is (2R,3S)-3-(butoxycarbonylamino)-3-(4-chlorophenyl)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-(butoxycarbonylamino)-3-(4-chlorophenyl)-2-hydroxypropanoic acid
PubChem CID22877110
Molecular FormulaC14H18ClNO5
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Name(2R,3S)-3-(butoxycarbonylamino)-3-(4-chlorophenyl)-2-hydroxypropanoic acid
SMILESCCCCOC(=O)N[C@@H](c1ccc(Cl)cc1)[C@@H](O)C(=O)O
InChIInChI=1S/C14H18ClNO5/c1-2-3-8-21-14(20)16-11(12(17)13(18)19)9-4-6-10(15)7-5-9/h4-7,11-12,17H,2-3,8H2,1H3,(H,16,20)(H,18,19)/t11-,12+/m0/s1
InChIKeyOWWIRDZXXYIXLM-NWDGAFQWSA-N
XLogP2.35
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate
CID 164518744
butyl N-(1-phenylethyl)carbamate
CID 571821
4-[1-(butoxycarbonylamino)ethyl]benzoic acid
CID 151330603
4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid
CID 91012324
butyl N-[1-(4-hydroxyphenyl)ethyl]carbamate
CID 22382006
butyl N-[3-[(4-chlorobenzoyl)amino]-2-hydroxypropyl]carbamate
CID 145027142
(2R,3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 15839659
2-hydroxyethyl N-[(1R)-1-(4-chlorophenyl)ethyl]carbamate
CID 81355345
butyl N-[1-(3,4-dihydroxyphenyl)ethyl]carbamate
CID 69048784
(2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 2762365
4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid
CID 66753844
2-(butoxycarbonylamino)-3-(furan-3-yl)propanoic acid
CID 68824494

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(butoxycarbonylamino)-3-(4-chlorophenyl)-2-hydroxypropanoic acid?
The IUPAC name of (2R,3S)-3-(butoxycarbonylamino)-3-(4-chlorophenyl)-2-hydroxypropanoic acid (CID 22877110) is (2R,3S)-3-(butoxycarbonylamino)-3-(4-chlorophenyl)-2-hydroxypropanoic acid.
What is the SMILES notation for (2R,3S)-3-(butoxycarbonylamino)-3-(4-chlorophenyl)-2-hydroxypropanoic acid?
The canonical SMILES for (2R,3S)-3-(butoxycarbonylamino)-3-(4-chlorophenyl)-2-hydroxypropanoic acid is CCCCOC(=O)N[C@@H](c1ccc(Cl)cc1)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3S)-3-(butoxycarbonylamino)-3-(4-chlorophenyl)-2-hydroxypropanoic acid?
The InChIKey is OWWIRDZXXYIXLM-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H18ClNO5/c1-2-3-8-21-14(20)16-11(12(17)13(18)19)9-4-6-10(15)7-5-9/h4-7,11-12,17H,2-3,8H2,1H3,(H,16,20)(H,18,19)/t11-,12+/m0/s1.
What are the key properties of (2R,3S)-3-(butoxycarbonylamino)-3-(4-chlorophenyl)-2-hydroxypropanoic acid?
(2R,3S)-3-(butoxycarbonylamino)-3-(4-chlorophenyl)-2-hydroxypropanoic acid has a molecular weight of 315.75 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(butoxycarbonylamino)-3-(4-chlorophenyl)-2-hydroxypropanoic acid is sourced from PubChem (CID 22877110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).