(2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid

C18H26N2O8 — CID 139581808

IUPAC(2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid
SMILESO=C(N[C@@H](CCCNCC1(O)OC[C@@H](O)[C@H]1O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H26N2O8/c21-14-10-28-18(26,15(14)22)11-19-8-4-7-13(16(23)24)20-17(25)27-9-12-5-2-1-3-6-12/h1-3,5-6,13-15,19,21-22,26H,4,7-11H2,(H,20,25)(H,23,24)/t13-,14+,15+,18?/m0/s1
InChIKeyHIXZBJMMLVGKDB-BAJUWEDNSA-N
MW398.41 g/mol
LogP-0.82
Rot. Bonds10

About (2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid

(2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid (PubChem CID 139581808) has the molecular formula C18H26N2O8 and a molecular weight of 398.41 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid
PubChem CID139581808
Molecular FormulaC18H26N2O8
Molecular Weight398.41 g/mol
Exact Mass398.17
IUPAC Name(2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid
SMILESO=C(N[C@@H](CCCNCC1(O)OC[C@@H](O)[C@H]1O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H26N2O8/c21-14-10-28-18(26,15(14)22)11-19-8-4-7-13(16(23)24)20-17(25)27-9-12-5-2-1-3-6-12/h1-3,5-6,13-15,19,21-22,26H,4,7-11H2,(H,20,25)(H,23,24)/t13-,14+,15+,18?/m0/s1
InChIKeyHIXZBJMMLVGKDB-BAJUWEDNSA-N
XLogP-0.82
TPSA157.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 5-0.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid with MolForge

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Related Compounds

(2S)-6-(phenylmethoxycarbonylamino)-2-[(2,3,4-trihydroxyoxolan-2-yl)methylamino]hexanoic acid
CID 139329206
(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18346614
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid
CID 135375186
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
(2S)-5-[acetyl(hydroxy)amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 10671382
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid?
The IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid (CID 139581808) is (2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid?
The canonical SMILES for (2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid is O=C(N[C@@H](CCCNCC1(O)OC[C@@H](O)[C@H]1O)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid?
The InChIKey is HIXZBJMMLVGKDB-BAJUWEDNSA-N. The full InChI is InChI=1S/C18H26N2O8/c21-14-10-28-18(26,15(14)22)11-19-8-4-7-13(16(23)24)20-17(25)27-9-12-5-2-1-3-6-12/h1-3,5-6,13-15,19,21-22,26H,4,7-11H2,(H,20,25)(H,23,24)/t13-,14+,15+,18?/m0/s1.
What are the key properties of (2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid?
(2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid has a molecular weight of 398.41 g/mol, XLogP of -0.82, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylmethoxycarbonylamino)-5-[[(3R,4R)-2,3,4-trihydroxyoxolan-2-yl]methylamino]pentanoic acid is sourced from PubChem (CID 139581808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).