(2R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

C14H18N2O6 — CID 69092043

IUPAC(2R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C14H18N2O6/c1-9(12(18)16-11(7-17)13(19)20)15-14(21)22-8-10-5-3-2-4-6-10/h2-6,9,11,17H,7-8H2,1H3,(H,15,21)(H,16,18)(H,19,20)/t9-,11+/m0/s1
InChIKeyOKWGNUOGLNFNEB-GXSJLCMTSA-N
MW310.31 g/mol
LogP-0.14
Rot. Bonds7

About (2R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

(2R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid (PubChem CID 69092043) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
PubChem CID69092043
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name(2R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C14H18N2O6/c1-9(12(18)16-11(7-17)13(19)20)15-14(21)22-8-10-5-3-2-4-6-10/h2-6,9,11,17H,7-8H2,1H3,(H,15,21)(H,16,18)(H,19,20)/t9-,11+/m0/s1
InChIKeyOKWGNUOGLNFNEB-GXSJLCMTSA-N
XLogP-0.14
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid (CID 69092043) is (2R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The InChIKey is OKWGNUOGLNFNEB-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-9(12(18)16-11(7-17)13(19)20)15-14(21)22-8-10-5-3-2-4-6-10/h2-6,9,11,17H,7-8H2,1H3,(H,15,21)(H,16,18)(H,19,20)/t9-,11+/m0/s1.
What are the key properties of (2R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
(2R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid has a molecular weight of 310.31 g/mol, XLogP of -0.14, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 69092043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).