(2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride

C20H34ClN3O3 — CID 118949513

IUPAC(2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)NC(Cc1ccccc1)C(O)C(=O)NC(C)(C)C.Cl
InChIInChI=1S/C20H33N3O3.ClH/c1-13(2)11-15(21)18(25)22-16(12-14-9-7-6-8-10-14)17(24)19(26)23-20(3,4)5;/h6-10,13,15-17,24H,11-12,21H2,1-5H3,(H,22,25)(H,23,26);1H/t15-,16?,17?;/m0./s1
InChIKeyRRCQWPNWFLCPJA-ATGAPBLZSA-N
MW399.96 g/mol
LogP1.78
Rot. Bonds8

About (2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride

(2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride (PubChem CID 118949513) has the molecular formula C20H34ClN3O3 and a molecular weight of 399.96 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride
PubChem CID118949513
Molecular FormulaC20H34ClN3O3
Molecular Weight399.96 g/mol
Exact Mass399.23
IUPAC Name(2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)NC(Cc1ccccc1)C(O)C(=O)NC(C)(C)C.Cl
InChIInChI=1S/C20H33N3O3.ClH/c1-13(2)11-15(21)18(25)22-16(12-14-9-7-6-8-10-14)17(24)19(26)23-20(3,4)5;/h6-10,13,15-17,24H,11-12,21H2,1-5H3,(H,22,25)(H,23,26);1H/t15-,16?,17?;/m0./s1
InChIKeyRRCQWPNWFLCPJA-ATGAPBLZSA-N
XLogP1.78
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.96
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride with MolForge

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Related Compounds

2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 135306465
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
(2S)-2-amino-4-methyl-N-(1-phenylethyl)pentanamide;hydrochloride
CID 119669721
2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270
2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea
CID 174908772
(2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide
CID 155326285
(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18394511
(2R,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735081
[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 118989385
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165
2-amino-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methylbutanamide;hydrochloride
CID 146222527
(2S)-2-amino-4-methyl-N-(2-methyl-4-phenylbutan-2-yl)pentanamide
CID 103832792

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride (CID 118949513) is (2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride is CC(C)C[C@H](N)C(=O)NC(Cc1ccccc1)C(O)C(=O)NC(C)(C)C.Cl.
What is the InChIKey of (2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride?
The InChIKey is RRCQWPNWFLCPJA-ATGAPBLZSA-N. The full InChI is InChI=1S/C20H33N3O3.ClH/c1-13(2)11-15(21)18(25)22-16(12-14-9-7-6-8-10-14)17(24)19(26)23-20(3,4)5;/h6-10,13,15-17,24H,11-12,21H2,1-5H3,(H,22,25)(H,23,26);1H/t15-,16?,17?;/m0./s1.
What are the key properties of (2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride?
(2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride has a molecular weight of 399.96 g/mol, XLogP of 1.78, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 118949513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).