[(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid

C24H33N3O4 — CID 134262506

IUPAC[(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid
SMILESCC(C)C(N)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C24H33N3O4/c1-16(2)22(25)23(29)26-19(13-17-9-5-3-6-10-17)15-21(28)20(27-24(30)31)14-18-11-7-4-8-12-18/h3-12,16,19-22,27-28H,13-15,25H2,1-2H3,(H,26,29)(H,30,31)/t19-,20-,21-,22?/m0/s1
InChIKeyDOCLEDNBCHGBJK-RQLHVLPXSA-N
MW427.55 g/mol
LogP2.33
Rot. Bonds11

About [(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid

[(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid (PubChem CID 134262506) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is [(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid
PubChem CID134262506
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name[(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid
SMILESCC(C)C(N)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C24H33N3O4/c1-16(2)22(25)23(29)26-19(13-17-9-5-3-6-10-17)15-21(28)20(27-24(30)31)14-18-11-7-4-8-12-18/h3-12,16,19-22,27-28H,13-15,25H2,1-2H3,(H,26,29)(H,30,31)/t19-,20-,21-,22?/m0/s1
InChIKeyDOCLEDNBCHGBJK-RQLHVLPXSA-N
XLogP2.33
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze [(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid with MolForge

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Related Compounds

(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 10368652
(2S)-2-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylbutanamide
CID 10988719
2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
CID 55168250
(2R)-2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
CID 79013366
(2R)-2-amino-3-methyl-N-(1-phenylpropan-2-yl)butanamide
CID 79012840
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
[(2S,3R,5S)-5-amino-3-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid
CID 67409054
[(2S)-1-[[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68792623
[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid
CID 67977471
[(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68792572
[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 19070976
(2S,3R)-2-acetamido-N-[(2S,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide
CID 25096867

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid (CID 134262506) is [(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid is CC(C)C(N)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O.
What is the InChIKey of [(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid?
The InChIKey is DOCLEDNBCHGBJK-RQLHVLPXSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-16(2)22(25)23(29)26-19(13-17-9-5-3-6-10-17)15-21(28)20(27-24(30)31)14-18-11-7-4-8-12-18/h3-12,16,19-22,27-28H,13-15,25H2,1-2H3,(H,26,29)(H,30,31)/t19-,20-,21-,22?/m0/s1.
What are the key properties of [(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid?
[(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid has a molecular weight of 427.55 g/mol, XLogP of 2.33, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid is sourced from PubChem (CID 134262506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).