(2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid

C16H22N2O5 — CID 70836748

IUPAC(2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O5/c1-16(2,3)13(14(20)21)18-12(19)9-17-15(22)23-10-11-7-5-4-6-8-11/h4-8,13H,9-10H2,1-3H3,(H,17,22)(H,18,19)(H,20,21)/t13-/m1/s1
InChIKeyBRMBKFOHPIJTFF-CYBMUJFWSA-N
MW322.36 g/mol
LogP1.53
Rot. Bonds6

About (2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid

(2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid (PubChem CID 70836748) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid
PubChem CID70836748
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name(2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22N2O5/c1-16(2,3)13(14(20)21)18-12(19)9-17-15(22)23-10-11-7-5-4-6-8-11/h4-8,13H,9-10H2,1-3H3,(H,17,22)(H,18,19)(H,20,21)/t13-/m1/s1
InChIKeyBRMBKFOHPIJTFF-CYBMUJFWSA-N
XLogP1.53
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-3-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 66843039
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
CID 19702969
benzyl N-[2-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 5479014
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
benzyl N-[2-oxo-2-[1-(4-phenoxyphenyl)ethylamino]ethyl]carbamate
CID 60618425
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
calcium;bis(2-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate);dihydrate
CID 139088616
benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
CID 14404662

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid (CID 70836748) is (2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid is CC(C)(C)[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid?
The InChIKey is BRMBKFOHPIJTFF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-16(2,3)13(14(20)21)18-12(19)9-17-15(22)23-10-11-7-5-4-6-8-11/h4-8,13H,9-10H2,1-3H3,(H,17,22)(H,18,19)(H,20,21)/t13-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid?
(2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid has a molecular weight of 322.36 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid is sourced from PubChem (CID 70836748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).