(2S)-2-(phenylmethoxycarbonylamino)butanedioic acid

C12H13NO6 — CID 2723942

IUPAC(2S)-2-(phenylmethoxycarbonylamino)butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyXYXYXSKSTZAEJW-VIFPVBQESA-N
MW267.24 g/mol
LogP0.84
Rot. Bonds6

About (2S)-2-(phenylmethoxycarbonylamino)butanedioic acid

(2S)-2-(phenylmethoxycarbonylamino)butanedioic acid (PubChem CID 2723942) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxycarbonylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(phenylmethoxycarbonylamino)butanedioic acid
PubChem CID2723942
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name(2S)-2-(phenylmethoxycarbonylamino)butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyXYXYXSKSTZAEJW-VIFPVBQESA-N
XLogP0.84
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)butanedioic acid?
The IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)butanedioic acid (CID 2723942) is (2S)-2-(phenylmethoxycarbonylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(phenylmethoxycarbonylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(phenylmethoxycarbonylamino)butanedioic acid is O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(phenylmethoxycarbonylamino)butanedioic acid?
The InChIKey is XYXYXSKSTZAEJW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-(phenylmethoxycarbonylamino)butanedioic acid?
(2S)-2-(phenylmethoxycarbonylamino)butanedioic acid has a molecular weight of 267.24 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylmethoxycarbonylamino)butanedioic acid is sourced from PubChem (CID 2723942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).