(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid

C13H16N2O5 — CID 6994034

IUPAC(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-9(12(17)18)15-11(16)7-14-13(19)20-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,19)(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyCCIBGDNXMPNUHL-VIFPVBQESA-N
MW280.28 g/mol
LogP0.50
Rot. Bonds6

About (2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid

(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid (PubChem CID 6994034) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
PubChem CID6994034
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-9(12(17)18)15-11(16)7-14-13(19)20-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,19)(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyCCIBGDNXMPNUHL-VIFPVBQESA-N
XLogP0.50
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid (CID 6994034) is (2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid is C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid?
The InChIKey is CCIBGDNXMPNUHL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N2O5/c1-9(12(17)18)15-11(16)7-14-13(19)20-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,19)(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid?
(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid has a molecular weight of 280.28 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid is sourced from PubChem (CID 6994034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).