(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid

C16H21NO6 — CID 87673023

IUPAC(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
SMILESCC(C)(C)[C@H](C(=O)O)C(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO6/c1-16(2,3)11(13(18)19)12(14(20)21)17-15(22)23-9-10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3,(H,17,22)(H,18,19)(H,20,21)/t11-,12?/m0/s1
InChIKeyINILVVRYUSAMIQ-PXYINDEMSA-N
MW323.35 g/mol
LogP2.11
Rot. Bonds6

About (2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid

(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid (PubChem CID 87673023) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
PubChem CID87673023
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
SMILESCC(C)(C)[C@H](C(=O)O)C(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO6/c1-16(2,3)11(13(18)19)12(14(20)21)17-15(22)23-9-10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3,(H,17,22)(H,18,19)(H,20,21)/t11-,12?/m0/s1
InChIKeyINILVVRYUSAMIQ-PXYINDEMSA-N
XLogP2.11
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
(2R)-4,4-dimethyl-3-[[(1R)-1-phenylethyl]carbamoyl]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 67530189
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane
CID 160908692
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid
CID 11716716
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid
CID 167481279

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid?
The IUPAC name of (2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid (CID 87673023) is (2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid?
The canonical SMILES for (2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid is CC(C)(C)[C@H](C(=O)O)C(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid?
The InChIKey is INILVVRYUSAMIQ-PXYINDEMSA-N. The full InChI is InChI=1S/C16H21NO6/c1-16(2,3)11(13(18)19)12(14(20)21)17-15(22)23-9-10-7-5-4-6-8-10/h4-8,11-12H,9H2,1-3H3,(H,17,22)(H,18,19)(H,20,21)/t11-,12?/m0/s1.
What are the key properties of (2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid?
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid has a molecular weight of 323.35 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid is sourced from PubChem (CID 87673023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).