(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid

C13H18N2O4 — CID 11747521

IUPAC(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCN(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-15(2)8-11(12(16)17)14-13(18)19-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,14,18)(H,16,17)/t11-/m0/s1
InChIKeyVSFAUTHXTNQGIE-NSHDSACASA-N
MW266.30 g/mol
LogP0.93
Rot. Bonds6

About (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 11747521) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID11747521
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCN(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-15(2)8-11(12(16)17)14-13(18)19-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,14,18)(H,16,17)/t11-/m0/s1
InChIKeyVSFAUTHXTNQGIE-NSHDSACASA-N
XLogP0.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
CID 102329953
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 68714310
4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22134570
benzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
CID 90925413
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129068001
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374
(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91872599

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 11747521) is (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid is CN(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is VSFAUTHXTNQGIE-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O4/c1-15(2)8-11(12(16)17)14-13(18)19-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,14,18)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 11747521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).