(2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid

C25H30N2O6 — CID 154207553

IUPAC(2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)c1ccc(C(=O)c2ccccc2)cc1)[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C25H30N2O6/c1-25(2,3)33-24(32)27(20(23(30)31)11-7-8-16-26)22(29)19-14-12-18(13-15-19)21(28)17-9-5-4-6-10-17/h4-6,9-10,12-15,20H,7-8,11,16,26H2,1-3H3,(H,30,31)/t20-/m0/s1
InChIKeyXSKSURBGFVUDKF-FQEVSTJZSA-N
MW454.52 g/mol
LogP3.88
Rot. Bonds9

About (2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid

(2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid (PubChem CID 154207553) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is (2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
PubChem CID154207553
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name(2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)c1ccc(C(=O)c2ccccc2)cc1)[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C25H30N2O6/c1-25(2,3)33-24(32)27(20(23(30)31)11-7-8-16-26)22(29)19-14-12-18(13-15-19)21(28)17-9-5-4-6-10-17/h4-6,9-10,12-15,20H,7-8,11,16,26H2,1-3H3,(H,30,31)/t20-/m0/s1
InChIKeyXSKSURBGFVUDKF-FQEVSTJZSA-N
XLogP3.88
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid
CID 91000641
(2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid
CID 22838755
(2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid
CID 87514666
6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid
CID 76503295
tert-butyl N-benzoyl-N-propan-2-ylcarbamate
CID 122205870
(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-4-oxo-4-(pyridin-2-ylmethylamino)but-2-enoyl]amino]hexanoic acid
CID 100926419
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
6-amino-2-[bis(4-sulfamoylbenzoyl)amino]hexanoic acid
CID 175082783
(2S)-5-amino-2-[bis(4-hydroxybenzoyl)amino]pentanoic acid
CID 22838756
tert-butyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(2-hydroxybenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-(2-hydroxybenzoyl)carbamate
CID 90818868
(2S)-2-[1,4-diaminobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 175077000
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxypentanoic acid
CID 137499743

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid (CID 154207553) is (2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid is CC(C)(C)OC(=O)N(C(=O)c1ccc(C(=O)c2ccccc2)cc1)[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid?
The InChIKey is XSKSURBGFVUDKF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-25(2,3)33-24(32)27(20(23(30)31)11-7-8-16-26)22(29)19-14-12-18(13-15-19)21(28)17-9-5-4-6-10-17/h4-6,9-10,12-15,20H,7-8,11,16,26H2,1-3H3,(H,30,31)/t20-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid?
(2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid has a molecular weight of 454.52 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid is sourced from PubChem (CID 154207553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).