(2S,4R,5R)-5-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid

C27H33N3O9 — CID 22828227

IUPAC(2S,4R,5R)-5-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid
SMILESNCCCC[C@@H](C(=O)N[C@@H]1O[C@H](C(=O)O)C[C@H]1O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H33N3O9/c28-14-8-7-13-20(23(32)29-24-21(31)15-22(39-24)25(33)34)30(26(35)37-16-18-9-3-1-4-10-18)27(36)38-17-19-11-5-2-6-12-19/h1-6,9-12,20-22,24,31H,7-8,13-17,28H2,(H,29,32)(H,33,34)/t20-,21+,22-,24+/m0/s1
InChIKeyKAMDEIKVCLWRTJ-HYVLGVRCSA-N
MW543.57 g/mol
LogP2.14
Rot. Bonds12

About (2S,4R,5R)-5-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid

(2S,4R,5R)-5-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid (PubChem CID 22828227) has the molecular formula C27H33N3O9 and a molecular weight of 543.57 g/mol. Its IUPAC name is (2S,4R,5R)-5-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R)-5-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid
PubChem CID22828227
Molecular FormulaC27H33N3O9
Molecular Weight543.57 g/mol
Exact Mass543.22
IUPAC Name(2S,4R,5R)-5-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid
SMILESNCCCC[C@@H](C(=O)N[C@@H]1O[C@H](C(=O)O)C[C@H]1O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H33N3O9/c28-14-8-7-13-20(23(32)29-24-21(31)15-22(39-24)25(33)34)30(26(35)37-16-18-9-3-1-4-10-18)27(36)38-17-19-11-5-2-6-12-19/h1-6,9-12,20-22,24,31H,7-8,13-17,28H2,(H,29,32)(H,33,34)/t20-,21+,22-,24+/m0/s1
InChIKeyKAMDEIKVCLWRTJ-HYVLGVRCSA-N
XLogP2.14
TPSA177.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4R,5R)-5-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid
CID 142727531
2-[[6-amino-2-[phenylmethoxycarbonyl(pyrrolidine-2-carbonyl)amino]hexanoyl]amino]acetic acid
CID 70492813
(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid
CID 154345097
benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate
CID 21045247
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid
CID 91365596
5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate
CID 99658351
benzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate
CID 123849952
benzyl N-[(2S)-6-amino-1-(cyclopentylamino)-1-oxohexan-2-yl]carbamate
CID 140895488
methyl (2S)-6-amino-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]-phenylmethoxycarbonylamino]hexanoate
CID 122228751
benzyl N-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 88596469

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-5-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid?
The IUPAC name of (2S,4R,5R)-5-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid (CID 22828227) is (2S,4R,5R)-5-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5R)-5-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid?
The canonical SMILES for (2S,4R,5R)-5-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid is NCCCC[C@@H](C(=O)N[C@@H]1O[C@H](C(=O)O)C[C@H]1O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of (2S,4R,5R)-5-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid?
The InChIKey is KAMDEIKVCLWRTJ-HYVLGVRCSA-N. The full InChI is InChI=1S/C27H33N3O9/c28-14-8-7-13-20(23(32)29-24-21(31)15-22(39-24)25(33)34)30(26(35)37-16-18-9-3-1-4-10-18)27(36)38-17-19-11-5-2-6-12-19/h1-6,9-12,20-22,24,31H,7-8,13-17,28H2,(H,29,32)(H,33,34)/t20-,21+,22-,24+/m0/s1.
What are the key properties of (2S,4R,5R)-5-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid?
(2S,4R,5R)-5-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid has a molecular weight of 543.57 g/mol, XLogP of 2.14, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-5-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 22828227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).