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

C21H33N3O5 — CID 91129368

IUPAC[(2S)-1-[[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCCCCNC(=O)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)O
InChIInChI=1S/C21H33N3O5/c1-4-5-11-22-20(27)18(25)16(13-15-9-7-6-8-10-15)23-19(26)17(12-14(2)3)24-21(28)29/h6-10,14,16-18,24-25H,4-5,11-13H2,1-3H3,(H,22,27)(H,23,26)(H,28,29)/t16-,17-,18?/m0/s1
InChIKeySATYZVWESUGFDP-UBFHEZILSA-N
MW407.51 g/mol
LogP1.67
Rot. Bonds12

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

[(2S)-1-[[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 91129368) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-4-(butylamino)-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-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
PubChem CID91129368
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Name[(2S)-1-[[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCCCCNC(=O)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)O
InChIInChI=1S/C21H33N3O5/c1-4-5-11-22-20(27)18(25)16(13-15-9-7-6-8-10-15)23-19(26)17(12-14(2)3)24-21(28)29/h6-10,14,16-18,24-25H,4-5,11-13H2,1-3H3,(H,22,27)(H,23,26)(H,28,29)/t16-,17-,18?/m0/s1
InChIKeySATYZVWESUGFDP-UBFHEZILSA-N
XLogP1.67
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-1-[[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(propylamino)butan-2-yl]carbamic acid
CID 90717635
[(2S)-1-[[(2S)-4-(cyclobutylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 91034805
2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 135306465
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551
[(2S)-1-[[(2S,3S,4R)-5-(butylamino)-3,4-dihydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-butylcarbamate
CID 101092288
N-butyl-2-methyl-3-phenylpropanamide
CID 70830385
(2R,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735081
[(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid
CID 70204739
tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S)-1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10392353
2-methoxyethyl N-[1-[[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138527352
2-methoxyethyl N-[1-[[4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 76566758
2-(hexanoylamino)-4-methyl-N-(2-phenylethyl)pentanamide
CID 70967784

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-4-(butylamino)-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-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid (CID 91129368) is [(2S)-1-[[(2S)-4-(butylamino)-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-(butylamino)-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-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid is CCCCNC(=O)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)O.
What is the InChIKey of [(2S)-1-[[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The InChIKey is SATYZVWESUGFDP-UBFHEZILSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-4-5-11-22-20(27)18(25)16(13-15-9-7-6-8-10-15)23-19(26)17(12-14(2)3)24-21(28)29/h6-10,14,16-18,24-25H,4-5,11-13H2,1-3H3,(H,22,27)(H,23,26)(H,28,29)/t16-,17-,18?/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
[(2S)-1-[[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 407.51 g/mol, XLogP of 1.67, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 91129368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).