(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoic acid

C12H25N5O3 — CID 175801756

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoic acid
SMILESCN[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C
InChIInChI=1S/C12H25N5O3/c1-7(2)9(15-3)10(18)17-8(11(19)20)5-4-6-16-12(13)14/h7-9,15H,4-6H2,1-3H3,(H,17,18)(H,19,20)(H4,13,14,16)/t8-,9+/m0/s1
InChIKeyYKJFYEGQHFPPEF-DTWKUNHWSA-N
MW287.36 g/mol
LogP-1.15
Rot. Bonds9

About (2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoic acid (PubChem CID 175801756) has the molecular formula C12H25N5O3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoic acid
PubChem CID175801756
Molecular FormulaC12H25N5O3
Molecular Weight287.36 g/mol
Exact Mass287.20
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoic acid
SMILESCN[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C
InChIInChI=1S/C12H25N5O3/c1-7(2)9(15-3)10(18)17-8(11(19)20)5-4-6-16-12(13)14/h7-9,15H,4-6H2,1-3H3,(H,17,18)(H,19,20)(H4,13,14,16)/t8-,9+/m0/s1
InChIKeyYKJFYEGQHFPPEF-DTWKUNHWSA-N
XLogP-1.15
TPSA142.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-1.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18218579
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18224153
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18492254
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 145454930
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18234554
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 25217364
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19941676
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 11963124
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
5-(diaminomethylideneamino)-2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoyl]amino]pentanoic acid
CID 18484375
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 134825984

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoic acid (CID 175801756) is (2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoic acid is CN[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoic acid?
The InChIKey is YKJFYEGQHFPPEF-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H25N5O3/c1-7(2)9(15-3)10(18)17-8(11(19)20)5-4-6-16-12(13)14/h7-9,15H,4-6H2,1-3H3,(H,17,18)(H,19,20)(H4,13,14,16)/t8-,9+/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoic acid has a molecular weight of 287.36 g/mol, XLogP of -1.15, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[(2R)-3-methyl-2-(methylamino)butanoyl]amino]pentanoic acid is sourced from PubChem (CID 175801756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).