(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C18H23N3O6 — CID 129395985

IUPAC(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H23N3O6/c1-12(17(24)25)20-16(23)14-8-5-9-21(14)15(22)10-19-18(26)27-11-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,19,26)(H,20,23)(H,24,25)/t12-,14+/m0/s1
InChIKeyPYRIIPBSDFLGNG-GXTWGEPZSA-N
MW377.40 g/mol
LogP0.49
Rot. Bonds7

About (2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 129395985) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is (2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID129395985
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H23N3O6/c1-12(17(24)25)20-16(23)14-8-5-9-21(14)15(22)10-19-18(26)27-11-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,19,26)(H,20,23)(H,24,25)/t12-,14+/m0/s1
InChIKeyPYRIIPBSDFLGNG-GXTWGEPZSA-N
XLogP0.49
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 129395985) is (2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid is C[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is PYRIIPBSDFLGNG-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-12(17(24)25)20-16(23)14-8-5-9-21(14)15(22)10-19-18(26)27-11-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,19,26)(H,20,23)(H,24,25)/t12-,14+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 377.40 g/mol, XLogP of 0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 129395985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).