methyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

C21H33N3O4 — CID 148821257

IUPACmethyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCCC(N)C(=O)CNC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C21H33N3O4/c1-5-16(22)19(25)13-23-17(12-15-9-7-6-8-10-15)20(26)24-18(11-14(2)3)21(27)28-4/h6-10,14,16-18,23H,5,11-13,22H2,1-4H3,(H,24,26)
InChIKeyORVCSNFRVOTECW-UHFFFAOYSA-N
MW391.51 g/mol
LogP1.20
Rot. Bonds12

About methyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

methyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 148821257) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is methyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
PubChem CID148821257
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Namemethyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCCC(N)C(=O)CNC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C21H33N3O4/c1-5-16(22)19(25)13-23-17(12-15-9-7-6-8-10-15)20(26)24-18(11-14(2)3)21(27)28-4/h6-10,14,16-18,23H,5,11-13,22H2,1-4H3,(H,24,26)
InChIKeyORVCSNFRVOTECW-UHFFFAOYSA-N
XLogP1.20
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanoate
CID 24756379
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
methyl 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 3767651
methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 159904050
methyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)hexyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoate
CID 131714420
methyl (2S)-2-[[(2R)-2-[[ethyl(phenyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 92525609
methyl (2S)-2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]-3-phenylpropanoate
CID 101225931
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18296809
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18296869
methyl 2-[[2-[[4-hydroxy-2-(2-oxoethylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 21125946
methyl (2S)-2-[[(2S)-2-[[(2E)-2-hydroxyiminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 10740049

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 148821257) is methyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is CCC(N)C(=O)CNC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is ORVCSNFRVOTECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-5-16(22)19(25)13-23-17(12-15-9-7-6-8-10-15)20(26)24-18(11-14(2)3)21(27)28-4/h6-10,14,16-18,23H,5,11-13,22H2,1-4H3,(H,24,26).
What are the key properties of methyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
methyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 391.51 g/mol, XLogP of 1.20, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 148821257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).