butyl N-[(2S,3S)-4-amino-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate

C19H32N2O3 — CID 70243931

IUPACbutyl N-[(2S,3S)-4-amino-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate
SMILESCCCCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(N)CC(C)C
InChIInChI=1S/C19H32N2O3/c1-4-5-11-24-19(23)21-17(13-15-9-7-6-8-10-15)18(22)16(20)12-14(2)3/h6-10,14,16-18,22H,4-5,11-13,20H2,1-3H3,(H,21,23)/t16?,17-,18-/m0/s1
InChIKeyMHPXHCQNDYGKHT-FQECFTEESA-N
MW336.48 g/mol
LogP2.86
Rot. Bonds10

About butyl N-[(2S,3S)-4-amino-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate

butyl N-[(2S,3S)-4-amino-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate (PubChem CID 70243931) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is butyl N-[(2S,3S)-4-amino-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(2S,3S)-4-amino-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate
PubChem CID70243931
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Namebutyl N-[(2S,3S)-4-amino-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate
SMILESCCCCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(N)CC(C)C
InChIInChI=1S/C19H32N2O3/c1-4-5-11-24-19(23)21-17(13-15-9-7-6-8-10-15)18(22)16(20)12-14(2)3/h6-10,14,16-18,22H,4-5,11-13,20H2,1-3H3,(H,21,23)/t16?,17-,18-/m0/s1
InChIKeyMHPXHCQNDYGKHT-FQECFTEESA-N
XLogP2.86
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
butyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate
CID 70075608
butyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate
CID 91309503
butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 70548380
butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 151882072
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836709
ethyl N-(3-hydroxy-1-phenylbutan-2-yl)carbamate
CID 91156636
butyl N-(1-phenylethyl)carbamate
CID 571821
ethyl N-(4,4-dichloro-3-hydroxy-1-phenylbutan-2-yl)carbamate
CID 57086761
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
butyl 3-amino-4-phenylbutanoate
CID 147090513

Frequently Asked Questions

What is the IUPAC name of butyl N-[(2S,3S)-4-amino-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate?
The IUPAC name of butyl N-[(2S,3S)-4-amino-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate (CID 70243931) is butyl N-[(2S,3S)-4-amino-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate.
What is the SMILES notation for butyl N-[(2S,3S)-4-amino-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate?
The canonical SMILES for butyl N-[(2S,3S)-4-amino-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate is CCCCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(N)CC(C)C.
What is the InChIKey of butyl N-[(2S,3S)-4-amino-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate?
The InChIKey is MHPXHCQNDYGKHT-FQECFTEESA-N. The full InChI is InChI=1S/C19H32N2O3/c1-4-5-11-24-19(23)21-17(13-15-9-7-6-8-10-15)18(22)16(20)12-14(2)3/h6-10,14,16-18,22H,4-5,11-13,20H2,1-3H3,(H,21,23)/t16?,17-,18-/m0/s1.
What are the key properties of butyl N-[(2S,3S)-4-amino-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate?
butyl N-[(2S,3S)-4-amino-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate has a molecular weight of 336.48 g/mol, XLogP of 2.86, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(2S,3S)-4-amino-3-hydroxy-6-methyl-1-phenylheptan-2-yl]carbamate is sourced from PubChem (CID 70243931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).