methyl (2S,4S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-4-formyl-6-(methylamino)hexanoate

C15H27N3O4 — CID 170007664

IUPACmethyl (2S,4S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-4-formyl-6-(methylamino)hexanoate
SMILESCNCC[C@H](C=O)C[C@H](NC(=O)[C@@H](N)CC1CC1)C(=O)OC
InChIInChI=1S/C15H27N3O4/c1-17-6-5-11(9-19)8-13(15(21)22-2)18-14(20)12(16)7-10-3-4-10/h9-13,17H,3-8,16H2,1-2H3,(H,18,20)/t11-,12-,13-/m0/s1
InChIKeyVYSJFPLXLVTIRM-AVGNSLFASA-N
MW313.40 g/mol
LogP-0.41
Rot. Bonds11

About methyl (2S,4S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-4-formyl-6-(methylamino)hexanoate

methyl (2S,4S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-4-formyl-6-(methylamino)hexanoate (PubChem CID 170007664) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl (2S,4S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-4-formyl-6-(methylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S,4S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-4-formyl-6-(methylamino)hexanoate
PubChem CID170007664
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Namemethyl (2S,4S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-4-formyl-6-(methylamino)hexanoate
SMILESCNCC[C@H](C=O)C[C@H](NC(=O)[C@@H](N)CC1CC1)C(=O)OC
InChIInChI=1S/C15H27N3O4/c1-17-6-5-11(9-19)8-13(15(21)22-2)18-14(20)12(16)7-10-3-4-10/h9-13,17H,3-8,16H2,1-2H3,(H,18,20)/t11-,12-,13-/m0/s1
InChIKeyVYSJFPLXLVTIRM-AVGNSLFASA-N
XLogP-0.41
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,4S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-4-formyl-6-(methylamino)hexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2-amino-3-cyclohexylpropanoyl)amino]-3-cyclohexylpropanoate
CID 171080468
methyl 2-amino-3-cyclopropylpropanoate;hydrochloride
CID 66593108
methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;hydrochloride
CID 162478934
methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-pyridin-2-ylpropanoate
CID 162479074
methyl (2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-cyclohexylpropanoate
CID 10811693
methyl 2-[(2-amino-3-cyclobutylpropanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175458281
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
(2S)-2-amino-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-3-cyclopropylpropanamide
CID 112735424
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 15598024
methyl 3-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-2-hydroxy-4-phenylbutanoate
CID 146222506
methyl (2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylpentanoate
CID 170220008
(2S)-2-amino-N-(3-butoxypropyl)-3-cyclopropylpropanamide
CID 112735431

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-4-formyl-6-(methylamino)hexanoate?
The IUPAC name of methyl (2S,4S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-4-formyl-6-(methylamino)hexanoate (CID 170007664) is methyl (2S,4S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-4-formyl-6-(methylamino)hexanoate.
What is the SMILES notation for methyl (2S,4S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-4-formyl-6-(methylamino)hexanoate?
The canonical SMILES for methyl (2S,4S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-4-formyl-6-(methylamino)hexanoate is CNCC[C@H](C=O)C[C@H](NC(=O)[C@@H](N)CC1CC1)C(=O)OC.
What is the InChIKey of methyl (2S,4S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-4-formyl-6-(methylamino)hexanoate?
The InChIKey is VYSJFPLXLVTIRM-AVGNSLFASA-N. The full InChI is InChI=1S/C15H27N3O4/c1-17-6-5-11(9-19)8-13(15(21)22-2)18-14(20)12(16)7-10-3-4-10/h9-13,17H,3-8,16H2,1-2H3,(H,18,20)/t11-,12-,13-/m0/s1.
What are the key properties of methyl (2S,4S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-4-formyl-6-(methylamino)hexanoate?
methyl (2S,4S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-4-formyl-6-(methylamino)hexanoate has a molecular weight of 313.40 g/mol, XLogP of -0.41, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-4-formyl-6-(methylamino)hexanoate is sourced from PubChem (CID 170007664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).