methyl 2-[[2-acetyloxy-3-(1-aminoethylideneamino)-4-phenylbutanoyl]amino]-4-methylpentanoate

C21H31N3O5 — CID 123895018

IUPACmethyl 2-[[2-acetyloxy-3-(1-aminoethylideneamino)-4-phenylbutanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C(OC(C)=O)C(Cc1ccccc1)/N=C(\C)N
InChIInChI=1S/C21H31N3O5/c1-13(2)11-18(21(27)28-5)24-20(26)19(29-15(4)25)17(23-14(3)22)12-16-9-7-6-8-10-16/h6-10,13,17-19H,11-12H2,1-5H3,(H2,22,23)(H,24,26)
InChIKeyRHRIJRFXZVJDQT-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.61
Rot. Bonds10

About methyl 2-[[2-acetyloxy-3-(1-aminoethylideneamino)-4-phenylbutanoyl]amino]-4-methylpentanoate

methyl 2-[[2-acetyloxy-3-(1-aminoethylideneamino)-4-phenylbutanoyl]amino]-4-methylpentanoate (PubChem CID 123895018) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl 2-[[2-acetyloxy-3-(1-aminoethylideneamino)-4-phenylbutanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-acetyloxy-3-(1-aminoethylideneamino)-4-phenylbutanoyl]amino]-4-methylpentanoate
PubChem CID123895018
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Namemethyl 2-[[2-acetyloxy-3-(1-aminoethylideneamino)-4-phenylbutanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C(OC(C)=O)C(Cc1ccccc1)/N=C(\C)N
InChIInChI=1S/C21H31N3O5/c1-13(2)11-18(21(27)28-5)24-20(26)19(29-15(4)25)17(23-14(3)22)12-16-9-7-6-8-10-16/h6-10,13,17-19H,11-12H2,1-5H3,(H2,22,23)(H,24,26)
InChIKeyRHRIJRFXZVJDQT-UHFFFAOYSA-N
XLogP1.61
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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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)-2-[[(2R,3S)-2-hydroxy-3-[(2-hydroxybenzoyl)amino]-4-phenylbutanoyl]amino]-4-methylpentanoate
CID 101046081
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 501435
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 159904050
methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanoate
CID 24756379
methyl (2S)-2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]-3-phenylpropanoate
CID 101225931
methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate
CID 104898337
methyl 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 3767651
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-acetyloxy-3-(1-aminoethylideneamino)-4-phenylbutanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-acetyloxy-3-(1-aminoethylideneamino)-4-phenylbutanoyl]amino]-4-methylpentanoate (CID 123895018) is methyl 2-[[2-acetyloxy-3-(1-aminoethylideneamino)-4-phenylbutanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-acetyloxy-3-(1-aminoethylideneamino)-4-phenylbutanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-acetyloxy-3-(1-aminoethylideneamino)-4-phenylbutanoyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)C(OC(C)=O)C(Cc1ccccc1)/N=C(\C)N.
What is the InChIKey of methyl 2-[[2-acetyloxy-3-(1-aminoethylideneamino)-4-phenylbutanoyl]amino]-4-methylpentanoate?
The InChIKey is RHRIJRFXZVJDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-13(2)11-18(21(27)28-5)24-20(26)19(29-15(4)25)17(23-14(3)22)12-16-9-7-6-8-10-16/h6-10,13,17-19H,11-12H2,1-5H3,(H2,22,23)(H,24,26).
What are the key properties of methyl 2-[[2-acetyloxy-3-(1-aminoethylideneamino)-4-phenylbutanoyl]amino]-4-methylpentanoate?
methyl 2-[[2-acetyloxy-3-(1-aminoethylideneamino)-4-phenylbutanoyl]amino]-4-methylpentanoate has a molecular weight of 405.50 g/mol, XLogP of 1.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-acetyloxy-3-(1-aminoethylideneamino)-4-phenylbutanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 123895018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).