(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[3-(4-methoxyphenyl)-3-oxopropanoyl]benzoic acid

C23H28N4O7 — CID 18610693

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[3-(4-methoxyphenyl)-3-oxopropanoyl]benzoic acid
SMILESCOc1ccc(C(=O)CC(=O)c2ccccc2C(=O)O)cc1.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C17H14O5.C6H14N4O2/c1-22-12-8-6-11(7-9-12)15(18)10-16(19)13-4-2-3-5-14(13)17(20)21;7-4(5(11)12)2-1-3-10-6(8)9/h2-9H,10H2,1H3,(H,20,21);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1
InChIKeyBXHZPQMOZNSZQM-VWMHFEHESA-N
MW472.50 g/mol
LogP1.30
Rot. Bonds11

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[3-(4-methoxyphenyl)-3-oxopropanoyl]benzoic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[3-(4-methoxyphenyl)-3-oxopropanoyl]benzoic acid (PubChem CID 18610693) has the molecular formula C23H28N4O7 and a molecular weight of 472.50 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[3-(4-methoxyphenyl)-3-oxopropanoyl]benzoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[3-(4-methoxyphenyl)-3-oxopropanoyl]benzoic acid
PubChem CID18610693
Molecular FormulaC23H28N4O7
Molecular Weight472.50 g/mol
Exact Mass472.20
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[3-(4-methoxyphenyl)-3-oxopropanoyl]benzoic acid
SMILESCOc1ccc(C(=O)CC(=O)c2ccccc2C(=O)O)cc1.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C17H14O5.C6H14N4O2/c1-22-12-8-6-11(7-9-12)15(18)10-16(19)13-4-2-3-5-14(13)17(20)21;7-4(5(11)12)2-1-3-10-6(8)9/h2-9H,10H2,1H3,(H,20,21);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1
InChIKeyBXHZPQMOZNSZQM-VWMHFEHESA-N
XLogP1.30
TPSA208.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-5-(4-methoxyphenyl)-5-oxopentanoic acid
CID 134819868
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide
CID 10184880
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2-amino-3-phenylpropanoic acid)
CID 174364959
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 175151550
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[3-(4-methoxyphenyl)-3-oxopropanoyl]benzoic acid?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[3-(4-methoxyphenyl)-3-oxopropanoyl]benzoic acid (CID 18610693) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[3-(4-methoxyphenyl)-3-oxopropanoyl]benzoic acid.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[3-(4-methoxyphenyl)-3-oxopropanoyl]benzoic acid?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[3-(4-methoxyphenyl)-3-oxopropanoyl]benzoic acid is COc1ccc(C(=O)CC(=O)c2ccccc2C(=O)O)cc1.NC(N)=NCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[3-(4-methoxyphenyl)-3-oxopropanoyl]benzoic acid?
The InChIKey is BXHZPQMOZNSZQM-VWMHFEHESA-N. The full InChI is InChI=1S/C17H14O5.C6H14N4O2/c1-22-12-8-6-11(7-9-12)15(18)10-16(19)13-4-2-3-5-14(13)17(20)21;7-4(5(11)12)2-1-3-10-6(8)9/h2-9H,10H2,1H3,(H,20,21);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[3-(4-methoxyphenyl)-3-oxopropanoyl]benzoic acid?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[3-(4-methoxyphenyl)-3-oxopropanoyl]benzoic acid has a molecular weight of 472.50 g/mol, XLogP of 1.30, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[3-(4-methoxyphenyl)-3-oxopropanoyl]benzoic acid is sourced from PubChem (CID 18610693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).