methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoate

C16H25N5O3 — CID 14213892

IUPACmethyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C16H25N5O3/c1-24-15(23)13(10-11-6-3-2-4-7-11)21-14(22)12(17)8-5-9-20-16(18)19/h2-4,6-7,12-13H,5,8-10,17H2,1H3,(H,21,22)(H4,18,19,20)/t12-,13-/m0/s1
InChIKeyCPEHUELKZQUKHG-STQMWFEESA-N
MW335.41 g/mol
LogP-0.73
Rot. Bonds9

About methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoate (PubChem CID 14213892) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoate
PubChem CID14213892
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C16H25N5O3/c1-24-15(23)13(10-11-6-3-2-4-7-11)21-14(22)12(17)8-5-9-20-16(18)19/h2-4,6-7,12-13H,5,8-10,17H2,1H3,(H,21,22)(H4,18,19,20)/t12-,13-/m0/s1
InChIKeyCPEHUELKZQUKHG-STQMWFEESA-N
XLogP-0.73
TPSA145.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Aspartame
CID 134601
Antipain
CID 37817
1-(2-Phenylacetyl)-L-prolylglycine ethy ester
CID 180496
L-Phenylalanyl-L-phenylalanine
CID 6993090
L-Arginyl-L-phenylalanine
CID 150964
Leu-phe
CID 6992310
L-alanyl-L-phenylalanine
CID 96814
Val-Phe
CID 6993120
SC-49992
CID 9804438
L-Phenylalanyl-L-leucine
CID 76808
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 447697
Skf 107457
CID 444196

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoate (CID 14213892) is methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoate?
The InChIKey is CPEHUELKZQUKHG-STQMWFEESA-N. The full InChI is InChI=1S/C16H25N5O3/c1-24-15(23)13(10-11-6-3-2-4-7-11)21-14(22)12(17)8-5-9-20-16(18)19/h2-4,6-7,12-13H,5,8-10,17H2,1H3,(H,21,22)(H4,18,19,20)/t12-,13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoate has a molecular weight of 335.41 g/mol, XLogP of -0.73, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 14213892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).