(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid

C16H23NO5 — CID 170895505

IUPAC(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)[C@@H](O)CC(=O)O
InChIInChI=1S/C16H23NO5/c1-16(2,3)22-15(21)17-12(13(18)10-14(19)20)9-11-7-5-4-6-8-11/h4-8,12-13,18H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12?,13-/m0/s1
InChIKeySOSXJQKIIYOJPF-ABLWVSNPSA-N
MW309.36 g/mol
LogP1.96
Rot. Bonds6

About (3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid

(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid (PubChem CID 170895505) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is (3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
PubChem CID170895505
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)[C@@H](O)CC(=O)O
InChIInChI=1S/C16H23NO5/c1-16(2,3)22-15(21)17-12(13(18)10-14(19)20)9-11-7-5-4-6-8-11/h4-8,12-13,18H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12?,13-/m0/s1
InChIKeySOSXJQKIIYOJPF-ABLWVSNPSA-N
XLogP1.96
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 5162034
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599
tert-butyl N-[(2S,3R)-5-benzyl-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 11315041
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
methyl (2R)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-phenylpropanoate
CID 10672059
tert-butyl N-[(2S,3R)-4-cyano-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 68888451
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]carbamate
CID 86755418
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid?
The IUPAC name of (3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid (CID 170895505) is (3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid.
What is the SMILES notation for (3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid?
The canonical SMILES for (3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid is CC(C)(C)OC(=O)NC(Cc1ccccc1)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid?
The InChIKey is SOSXJQKIIYOJPF-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H23NO5/c1-16(2,3)22-15(21)17-12(13(18)10-14(19)20)9-11-7-5-4-6-8-11/h4-8,12-13,18H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12?,13-/m0/s1.
What are the key properties of (3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid?
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid has a molecular weight of 309.36 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 170895505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).