(2S)-2-[[hydroxy(phenylmethoxy)methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoic acid

C19H31N3O8S — CID 143593043

IUPAC(2S)-2-[[hydroxy(phenylmethoxy)methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NS(=O)(=O)NCCCC[C@H](NC(O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C19H31N3O8S/c1-19(2,3)30-18(26)22-31(27,28)20-12-8-7-11-15(16(23)24)21-17(25)29-13-14-9-5-4-6-10-14/h4-6,9-10,15,17,20-21,25H,7-8,11-13H2,1-3H3,(H,22,26)(H,23,24)/t15-,17?/m0/s1
InChIKeyCPAKDTBCJUHHPO-MYJWUSKBSA-N
MW461.54 g/mol
LogP1.05
Rot. Bonds13

About (2S)-2-[[hydroxy(phenylmethoxy)methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoic acid

(2S)-2-[[hydroxy(phenylmethoxy)methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoic acid (PubChem CID 143593043) has the molecular formula C19H31N3O8S and a molecular weight of 461.54 g/mol. Its IUPAC name is (2S)-2-[[hydroxy(phenylmethoxy)methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[hydroxy(phenylmethoxy)methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoic acid
PubChem CID143593043
Molecular FormulaC19H31N3O8S
Molecular Weight461.54 g/mol
Exact Mass461.18
IUPAC Name(2S)-2-[[hydroxy(phenylmethoxy)methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NS(=O)(=O)NCCCC[C@H](NC(O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C19H31N3O8S/c1-19(2,3)30-18(26)22-31(27,28)20-12-8-7-11-15(16(23)24)21-17(25)29-13-14-9-5-4-6-10-14/h4-6,9-10,15,17,20-21,25H,7-8,11-13H2,1-3H3,(H,22,26)(H,23,24)/t15-,17?/m0/s1
InChIKeyCPAKDTBCJUHHPO-MYJWUSKBSA-N
XLogP1.05
TPSA163.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-[[hydroxy(phenylmethoxy)methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[[hydroxy(phenylmethoxy)methyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 143011465
(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid
CID 155064968
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658
methyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate
CID 59028983
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoic acid
CID 121366415
2-[(1-amino-2-phenylpropyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 71028447
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
6-[[hydroxy(phenylmethoxy)methyl]amino]-2-methylhexanoic acid;methanamine;methoxymethylbenzene
CID 143366732
tert-butyl N-[[(5S)-5-(benzylcarbamoylamino)-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate
CID 69407277
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
(2R)-6-(methanesulfonamido)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 146257383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[hydroxy(phenylmethoxy)methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[hydroxy(phenylmethoxy)methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoic acid (CID 143593043) is (2S)-2-[[hydroxy(phenylmethoxy)methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[hydroxy(phenylmethoxy)methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[hydroxy(phenylmethoxy)methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoic acid is CC(C)(C)OC(=O)NS(=O)(=O)NCCCC[C@H](NC(O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[hydroxy(phenylmethoxy)methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoic acid?
The InChIKey is CPAKDTBCJUHHPO-MYJWUSKBSA-N. The full InChI is InChI=1S/C19H31N3O8S/c1-19(2,3)30-18(26)22-31(27,28)20-12-8-7-11-15(16(23)24)21-17(25)29-13-14-9-5-4-6-10-14/h4-6,9-10,15,17,20-21,25H,7-8,11-13H2,1-3H3,(H,22,26)(H,23,24)/t15-,17?/m0/s1.
What are the key properties of (2S)-2-[[hydroxy(phenylmethoxy)methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoic acid?
(2S)-2-[[hydroxy(phenylmethoxy)methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoic acid has a molecular weight of 461.54 g/mol, XLogP of 1.05, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[hydroxy(phenylmethoxy)methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoic acid is sourced from PubChem (CID 143593043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).