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

C14H18N2O5 — CID 135375186

IUPAC(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(=O)NCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-10(17)15-8-7-12(13(18)19)16-14(20)21-9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,17)(H,16,20)(H,18,19)/t12-/m0/s1
InChIKeyUIVRLMYCJNEDSB-LBPRGKRZSA-N
MW294.31 g/mol
LogP0.89
Rot. Bonds7

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

(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 135375186) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID135375186
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(=O)NCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-10(17)15-8-7-12(13(18)19)16-14(20)21-9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,17)(H,16,20)(H,18,19)/t12-/m0/s1
InChIKeyUIVRLMYCJNEDSB-LBPRGKRZSA-N
XLogP0.89
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175431943
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid
CID 70045561
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103668903
(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18346614

Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid (CID 135375186) is (2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid is CC(=O)NCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is UIVRLMYCJNEDSB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-10(17)15-8-7-12(13(18)19)16-14(20)21-9-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,17)(H,16,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid?
(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 135375186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).