(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid

C24H37N3O7 — CID 91000641

IUPAC(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCCN)C(=O)O)cc1
InChIInChI=1S/C24H37N3O7/c1-23(2,3)33-21(31)26-15-16-10-12-17(13-11-16)19(28)27(22(32)34-24(4,5)6)18(20(29)30)9-7-8-14-25/h10-13,18H,7-9,14-15,25H2,1-6H3,(H,26,31)(H,29,30)/t18-/m0/s1
InChIKeyKRQJKRFJUHKGOA-SFHVURJKSA-N
MW479.57 g/mol
LogP3.67
Rot. Bonds9

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

(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid (PubChem CID 91000641) has the molecular formula C24H37N3O7 and a molecular weight of 479.57 g/mol. Its IUPAC name is (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid
PubChem CID91000641
Molecular FormulaC24H37N3O7
Molecular Weight479.57 g/mol
Exact Mass479.26
IUPAC Name(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCCN)C(=O)O)cc1
InChIInChI=1S/C24H37N3O7/c1-23(2,3)33-21(31)26-15-16-10-12-17(13-11-16)19(28)27(22(32)34-24(4,5)6)18(20(29)30)9-7-8-14-25/h10-13,18H,7-9,14-15,25H2,1-6H3,(H,26,31)(H,29,30)/t18-/m0/s1
InChIKeyKRQJKRFJUHKGOA-SFHVURJKSA-N
XLogP3.67
TPSA148.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[(4-benzoylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 154207553
(2S)-6-amino-2-[bis(4-hydroxybenzoyl)amino]hexanoic acid
CID 22838755
(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-4-oxo-4-(pyridin-2-ylmethylamino)but-2-enoyl]amino]hexanoic acid
CID 100926419
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate
CID 59988344
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
tert-butyl N-[[4-(3-hydrazinylpropyl)phenyl]methyl]carbamate
CID 142209832
tert-butyl N-[[4-(2,3-dimethylbutanoyl)phenyl]methyl]carbamate
CID 139474554
2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]propanoic acid
CID 107244230
6-amino-2-[bis(phenoxycarbonyl)amino]hexanoic acid
CID 76503295
6-amino-2-[bis(4-sulfamoylbenzoyl)amino]hexanoic acid
CID 175082783
(2S)-5-amino-2-[bis(4-hydroxybenzoyl)amino]pentanoic acid
CID 22838756

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid (CID 91000641) is (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid is CC(C)(C)OC(=O)NCc1ccc(C(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCCN)C(=O)O)cc1.
What is the InChIKey of (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid?
The InChIKey is KRQJKRFJUHKGOA-SFHVURJKSA-N. The full InChI is InChI=1S/C24H37N3O7/c1-23(2,3)33-21(31)26-15-16-10-12-17(13-11-16)19(28)27(22(32)34-24(4,5)6)18(20(29)30)9-7-8-14-25/h10-13,18H,7-9,14-15,25H2,1-6H3,(H,26,31)(H,29,30)/t18-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid?
(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid has a molecular weight of 479.57 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid is sourced from PubChem (CID 91000641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).