[(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid

C21H31N3O5 — CID 91034805

IUPAC[(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)C[C@H](NC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NC1CCC1
InChIInChI=1S/C21H31N3O5/c1-13(2)11-17(24-21(28)29)19(26)23-16(12-14-7-4-3-5-8-14)18(25)20(27)22-15-9-6-10-15/h3-5,7-8,13,15-18,24-25H,6,9-12H2,1-2H3,(H,22,27)(H,23,26)(H,28,29)/t16-,17-,18?/m0/s1
InChIKeyNEFFCKWTDCXTDX-UBFHEZILSA-N
MW405.50 g/mol
LogP1.43
Rot. Bonds10

About [(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid

[(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 91034805) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
PubChem CID91034805
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name[(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)C[C@H](NC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NC1CCC1
InChIInChI=1S/C21H31N3O5/c1-13(2)11-17(24-21(28)29)19(26)23-16(12-14-7-4-3-5-8-14)18(25)20(27)22-15-9-6-10-15/h3-5,7-8,13,15-18,24-25H,6,9-12H2,1-2H3,(H,22,27)(H,23,26)(H,28,29)/t16-,17-,18?/m0/s1
InChIKeyNEFFCKWTDCXTDX-UBFHEZILSA-N
XLogP1.43
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 91129368
N-[1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxybenzamide
CID 166784852
2-amino-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methylbutanamide;hydrochloride
CID 146222527
[(2S)-1-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-4-phenylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 68810126
(2R,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735081
2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 135306465
[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175379734
3-amino-N-cyclopentyl-2-hydroxy-4-phenylbutanamide
CID 23297928
(2S)-2-[(1-cyclohexyl-2-phenylethoxy)carbonylamino]-4-methylpentanoic acid
CID 156884478
(2R)-2-[[(2R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 138911357
(2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride
CID 118949513
(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 11200656

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid (CID 91034805) is [(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid is CC(C)C[C@H](NC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NC1CCC1.
What is the InChIKey of [(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The InChIKey is NEFFCKWTDCXTDX-UBFHEZILSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-13(2)11-17(24-21(28)29)19(26)23-16(12-14-7-4-3-5-8-14)18(25)20(27)22-15-9-6-10-15/h3-5,7-8,13,15-18,24-25H,6,9-12H2,1-2H3,(H,22,27)(H,23,26)(H,28,29)/t16-,17-,18?/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
[(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 405.50 g/mol, XLogP of 1.43, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 91034805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).