[(2S)-1-[benzyl(propan-2-yl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamic acid

C18H30N2O3 — CID 70415964

IUPAC[(2S)-1-[benzyl(propan-2-yl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamic acid
SMILESCC(C)CC(NC(=O)O)[C@@H](O)CN(Cc1ccccc1)C(C)C
InChIInChI=1S/C18H30N2O3/c1-13(2)10-16(19-18(22)23)17(21)12-20(14(3)4)11-15-8-6-5-7-9-15/h5-9,13-14,16-17,19,21H,10-12H2,1-4H3,(H,22,23)/t16?,17-/m0/s1
InChIKeyBBHYDLRTBHSCGQ-DJNXLDHESA-N
MW322.45 g/mol
LogP2.94
Rot. Bonds9

About [(2S)-1-[benzyl(propan-2-yl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamic acid

[(2S)-1-[benzyl(propan-2-yl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamic acid (PubChem CID 70415964) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is [(2S)-1-[benzyl(propan-2-yl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[benzyl(propan-2-yl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamic acid
PubChem CID70415964
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name[(2S)-1-[benzyl(propan-2-yl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamic acid
SMILESCC(C)CC(NC(=O)O)[C@@H](O)CN(Cc1ccccc1)C(C)C
InChIInChI=1S/C18H30N2O3/c1-13(2)10-16(19-18(22)23)17(21)12-20(14(3)4)11-15-8-6-5-7-9-15/h5-9,13-14,16-17,19,21H,10-12H2,1-4H3,(H,22,23)/t16?,17-/m0/s1
InChIKeyBBHYDLRTBHSCGQ-DJNXLDHESA-N
XLogP2.94
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[benzyl(propan-2-yl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[(2R,3S)-1-(dibenzylamino)-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57059484
3-[benzyl(propan-2-yl)amino]-2-methylpropan-1-ol
CID 58405259
[(2S,3R)-4-[amino(benzyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 68687987
tert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate
CID 163246300
N-[1-[benzyl(propan-2-yl)amino]propan-2-yl]-2-ethylbutanamide
CID 110284620
[(2S,3R)-4-[tert-butylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 22969280
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
1-[benzyl(propan-2-yl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713905
N-[1-[benzyl(propan-2-yl)amino]propan-2-yl]-2-(dimethylamino)-2-phenylacetamide
CID 110624517
[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 67309517
(2R,4R,5S)-5-(dibenzylamino)-6-methylheptane-2,4-diol
CID 101401413
N-benzyl-4-methyl-N-propan-2-ylpentanamide
CID 86978961

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[benzyl(propan-2-yl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamic acid?
The IUPAC name of [(2S)-1-[benzyl(propan-2-yl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamic acid (CID 70415964) is [(2S)-1-[benzyl(propan-2-yl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[benzyl(propan-2-yl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[benzyl(propan-2-yl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamic acid is CC(C)CC(NC(=O)O)[C@@H](O)CN(Cc1ccccc1)C(C)C.
What is the InChIKey of [(2S)-1-[benzyl(propan-2-yl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamic acid?
The InChIKey is BBHYDLRTBHSCGQ-DJNXLDHESA-N. The full InChI is InChI=1S/C18H30N2O3/c1-13(2)10-16(19-18(22)23)17(21)12-20(14(3)4)11-15-8-6-5-7-9-15/h5-9,13-14,16-17,19,21H,10-12H2,1-4H3,(H,22,23)/t16?,17-/m0/s1.
What are the key properties of [(2S)-1-[benzyl(propan-2-yl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamic acid?
[(2S)-1-[benzyl(propan-2-yl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamic acid has a molecular weight of 322.45 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[benzyl(propan-2-yl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamic acid is sourced from PubChem (CID 70415964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).