methyl (2S)-2-[[(2S)-2-[[(2E)-2-hydroxyiminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

C21H31N3O5 — CID 10740049

IUPACmethyl (2S)-2-[[(2S)-2-[[(2E)-2-hydroxyiminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCCC/C(=N\O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C21H31N3O5/c1-5-9-16(24-28)19(25)22-17(12-14(2)3)20(26)23-18(21(27)29-4)13-15-10-7-6-8-11-15/h6-8,10-11,14,17-18,28H,5,9,12-13H2,1-4H3,(H,22,25)(H,23,26)/b24-16+/t17-,18-/m0/s1
InChIKeyFIKQBYGGPZYVOL-PKFRKDNISA-N
MW405.50 g/mol
LogP2.05
Rot. Bonds11

About methyl (2S)-2-[[(2S)-2-[[(2E)-2-hydroxyiminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-[[(2E)-2-hydroxyiminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 10740049) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2E)-2-hydroxyiminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2E)-2-hydroxyiminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
PubChem CID10740049
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2E)-2-hydroxyiminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCCC/C(=N\O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C21H31N3O5/c1-5-9-16(24-28)19(25)22-17(12-14(2)3)20(26)23-18(21(27)29-4)13-15-10-7-6-8-11-15/h6-8,10-11,14,17-18,28H,5,9,12-13H2,1-4H3,(H,22,25)(H,23,26)/b24-16+/t17-,18-/m0/s1
InChIKeyFIKQBYGGPZYVOL-PKFRKDNISA-N
XLogP2.05
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]-3-phenylpropanoate
CID 101225931
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 (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
methyl 2-[[2-[(3-amino-2-oxopentyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 148821257
ethyl (2S)-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 131719396
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 89339322
methyl (2S)-4-methyl-2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]pentanoate
CID 24756379
methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 159904050
methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 10625431
methyl (2S)-2-[[(2R)-2-[[ethyl(phenyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 92525609

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2E)-2-hydroxyiminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2E)-2-hydroxyiminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (CID 10740049) is methyl (2S)-2-[[(2S)-2-[[(2E)-2-hydroxyiminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2E)-2-hydroxyiminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2E)-2-hydroxyiminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is CCC/C(=N\O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2E)-2-hydroxyiminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The InChIKey is FIKQBYGGPZYVOL-PKFRKDNISA-N. The full InChI is InChI=1S/C21H31N3O5/c1-5-9-16(24-28)19(25)22-17(12-14(2)3)20(26)23-18(21(27)29-4)13-15-10-7-6-8-11-15/h6-8,10-11,14,17-18,28H,5,9,12-13H2,1-4H3,(H,22,25)(H,23,26)/b24-16+/t17-,18-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2E)-2-hydroxyiminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-2-[[(2E)-2-hydroxyiminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 405.50 g/mol, XLogP of 2.05, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2E)-2-hydroxyiminopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10740049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).