[(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C18H23N3O3 — CID 68687987

IUPAC[(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESNN(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C18H23N3O3/c19-21(12-15-9-5-2-6-10-15)13-17(22)16(20-18(23)24)11-14-7-3-1-4-8-14/h1-10,16-17,20,22H,11-13,19H2,(H,23,24)/t16-,17+/m0/s1
InChIKeyBQUFKLPCMSHTAS-DLBZAZTESA-N
MW329.40 g/mol
LogP1.60
Rot. Bonds8

About [(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 68687987) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is [(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID68687987
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name[(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESNN(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C18H23N3O3/c19-21(12-15-9-5-2-6-10-15)13-17(22)16(20-18(23)24)11-14-7-3-1-4-8-14/h1-10,16-17,20,22H,11-13,19H2,(H,23,24)/t16-,17+/m0/s1
InChIKeyBQUFKLPCMSHTAS-DLBZAZTESA-N
XLogP1.60
TPSA98.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 20638367
[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 19070976
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
[(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 167060741
[(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 22969280
[(2S,3S)-4-ethoxy-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69072488
2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10327048
methyl N-[(2S)-1-[[(3S)-4-[amino-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 149291903
methyl N-[(2S)-1-[[4-[amino-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70109013
[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 67309517
[(2S,3S)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69439631
[(2S,3S)-4-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87741183

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 68687987) is [(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is NN(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O.
What is the InChIKey of [(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is BQUFKLPCMSHTAS-DLBZAZTESA-N. The full InChI is InChI=1S/C18H23N3O3/c19-21(12-15-9-5-2-6-10-15)13-17(22)16(20-18(23)24)11-14-7-3-1-4-8-14/h1-10,16-17,20,22H,11-13,19H2,(H,23,24)/t16-,17+/m0/s1.
What are the key properties of [(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
[(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 329.40 g/mol, XLogP of 1.60, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 68687987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).