(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid

C13H18N2O4 — CID 143421754

IUPAC(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCNCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-14-8-7-11(12(16)17)15-13(18)19-9-10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyORIHWZSEVLEHHZ-NSHDSACASA-N
MW266.30 g/mol
LogP0.98
Rot. Bonds7

About (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid

(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 143421754) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID143421754
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCNCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-14-8-7-11(12(16)17)15-13(18)19-9-10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyORIHWZSEVLEHHZ-NSHDSACASA-N
XLogP0.98
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid
CID 135375186
(2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175431943
prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
CID 140590597
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid
CID 174501660
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18346614
4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103668903

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid (CID 143421754) is (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid is CNCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is ORIHWZSEVLEHHZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O4/c1-14-8-7-11(12(16)17)15-13(18)19-9-10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3,(H,15,18)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid?
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 143421754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).