(4S)-5-amino-2-tert-butyl-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C17H24N2O5 — CID 172680802

IUPAC(4S)-5-amino-2-tert-butyl-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)C(C[C@H](NC(=O)OCc1ccccc1)C(N)=O)C(=O)O
InChIInChI=1S/C17H24N2O5/c1-17(2,3)12(15(21)22)9-13(14(18)20)19-16(23)24-10-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H2,18,20)(H,19,23)(H,21,22)/t12?,13-/m0/s1
InChIKeyAJFOKFAFNUZKCS-ABLWVSNPSA-N
MW336.39 g/mol
LogP1.90
Rot. Bonds7

About (4S)-5-amino-2-tert-butyl-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

(4S)-5-amino-2-tert-butyl-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 172680802) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is (4S)-5-amino-2-tert-butyl-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-2-tert-butyl-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID172680802
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name(4S)-5-amino-2-tert-butyl-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)C(C[C@H](NC(=O)OCc1ccccc1)C(N)=O)C(=O)O
InChIInChI=1S/C17H24N2O5/c1-17(2,3)12(15(21)22)9-13(14(18)20)19-16(23)24-10-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H2,18,20)(H,19,23)(H,21,22)/t12?,13-/m0/s1
InChIKeyAJFOKFAFNUZKCS-ABLWVSNPSA-N
XLogP1.90
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-(1,3-diamino-1-oxopropan-2-yl)carbamate
CID 130155607
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
benzyl N-[1-(tert-butylamino)-3-oxobutan-2-yl]carbamate
CID 71120050
methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 11076827
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
(2S)-3-(2,2-dimethylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11232535
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 68714310
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-2-tert-butyl-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (4S)-5-amino-2-tert-butyl-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 172680802) is (4S)-5-amino-2-tert-butyl-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-amino-2-tert-butyl-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (4S)-5-amino-2-tert-butyl-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is CC(C)(C)C(C[C@H](NC(=O)OCc1ccccc1)C(N)=O)C(=O)O.
What is the InChIKey of (4S)-5-amino-2-tert-butyl-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is AJFOKFAFNUZKCS-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-17(2,3)12(15(21)22)9-13(14(18)20)19-16(23)24-10-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H2,18,20)(H,19,23)(H,21,22)/t12?,13-/m0/s1.
What are the key properties of (4S)-5-amino-2-tert-butyl-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
(4S)-5-amino-2-tert-butyl-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 336.39 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-2-tert-butyl-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 172680802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).