(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid

C24H29N3O7 — CID 50914158

IUPAC(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESO=C(N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H29N3O7/c28-21(29)19(13-7-8-14-25-24(33)34-16-18-11-5-2-6-12-18)26-23(32)27-20(22(30)31)15-17-9-3-1-4-10-17/h1-6,9-12,19-20H,7-8,13-16H2,(H,25,33)(H,28,29)(H,30,31)(H2,26,27,32)/t19-,20-/m0/s1
InChIKeyZERIOINEUSLGAR-PMACEKPBSA-N
MW471.51 g/mol
LogP2.53
Rot. Bonds13

About (2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 50914158) has the molecular formula C24H29N3O7 and a molecular weight of 471.51 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID50914158
Molecular FormulaC24H29N3O7
Molecular Weight471.51 g/mol
Exact Mass471.20
IUPAC Name(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESO=C(N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H29N3O7/c28-21(29)19(13-7-8-14-25-24(33)34-16-18-11-5-2-6-12-18)26-23(32)27-20(22(30)31)15-17-9-3-1-4-10-17/h1-6,9-12,19-20H,7-8,13-16H2,(H,25,33)(H,28,29)(H,30,31)(H2,26,27,32)/t19-,20-/m0/s1
InChIKeyZERIOINEUSLGAR-PMACEKPBSA-N
XLogP2.53
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 50914158) is (2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid is O=C(N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is ZERIOINEUSLGAR-PMACEKPBSA-N. The full InChI is InChI=1S/C24H29N3O7/c28-21(29)19(13-7-8-14-25-24(33)34-16-18-11-5-2-6-12-18)26-23(32)27-20(22(30)31)15-17-9-3-1-4-10-17/h1-6,9-12,19-20H,7-8,13-16H2,(H,25,33)(H,28,29)(H,30,31)(H2,26,27,32)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 471.51 g/mol, XLogP of 2.53, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 50914158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).