(2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid

C12H25N5O4 — CID 174652219

IUPAC(2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NN[C@@H](CCCN=C(N)N)C(=O)O)C(=O)O
InChIInChI=1S/C12H25N5O4/c1-7(2)6-9(11(20)21)17-16-8(10(18)19)4-3-5-15-12(13)14/h7-9,16-17H,3-6H2,1-2H3,(H,18,19)(H,20,21)(H4,13,14,15)/t8-,9-/m0/s1
InChIKeyPFQZAKNVAHMVOB-IUCAKERBSA-N
MW303.36 g/mol
LogP-0.91
Rot. Bonds11

About (2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid

(2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid (PubChem CID 174652219) has the molecular formula C12H25N5O4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid
PubChem CID174652219
Molecular FormulaC12H25N5O4
Molecular Weight303.36 g/mol
Exact Mass303.19
IUPAC Name(2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NN[C@@H](CCCN=C(N)N)C(=O)O)C(=O)O
InChIInChI=1S/C12H25N5O4/c1-7(2)6-9(11(20)21)17-16-8(10(18)19)4-3-5-15-12(13)14/h7-9,16-17H,3-6H2,1-2H3,(H,18,19)(H,20,21)(H4,13,14,15)/t8-,9-/m0/s1
InChIKeyPFQZAKNVAHMVOB-IUCAKERBSA-N
XLogP-0.91
TPSA163.06 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.36
LogP ≤ 5-0.91
H-Bond Donors ≤ 56
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
CID 71447016
(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
CID 59709383
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 46883591
2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]-4-methylpentanoic acid
CID 18240531
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-4-methylpentanoic acid
CID 145454969
2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18221790
2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 22652686
2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
CID 18240551
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 22703059
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22702652

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid (CID 174652219) is (2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid is CC(C)C[C@H](NN[C@@H](CCCN=C(N)N)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid?
The InChIKey is PFQZAKNVAHMVOB-IUCAKERBSA-N. The full InChI is InChI=1S/C12H25N5O4/c1-7(2)6-9(11(20)21)17-16-8(10(18)19)4-3-5-15-12(13)14/h7-9,16-17H,3-6H2,1-2H3,(H,18,19)(H,20,21)(H4,13,14,15)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid?
(2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid has a molecular weight of 303.36 g/mol, XLogP of -0.91, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]hydrazinyl]-4-methylpentanoic acid is sourced from PubChem (CID 174652219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).