(2S)-2-[[(2S)-3-carboxy-2-[8-(diaminomethylideneamino)octanoylamino]propanoyl]amino]-3-methylbutanoic acid

C18H33N5O6 — CID 18653925

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[8-(diaminomethylideneamino)octanoylamino]propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCN=C(N)N)C(=O)O
InChIInChI=1S/C18H33N5O6/c1-11(2)15(17(28)29)23-16(27)12(10-14(25)26)22-13(24)8-6-4-3-5-7-9-21-18(19)20/h11-12,15H,3-10H2,1-2H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)(H4,19,20,21)/t12-,15-/m0/s1
InChIKeyDMGZGSDLHWETHN-WFASDCNBSA-N
MW415.49 g/mol
LogP-0.21
Rot. Bonds15

About (2S)-2-[[(2S)-3-carboxy-2-[8-(diaminomethylideneamino)octanoylamino]propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-3-carboxy-2-[8-(diaminomethylideneamino)octanoylamino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 18653925) has the molecular formula C18H33N5O6 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[8-(diaminomethylideneamino)octanoylamino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[8-(diaminomethylideneamino)octanoylamino]propanoyl]amino]-3-methylbutanoic acid
PubChem CID18653925
Molecular FormulaC18H33N5O6
Molecular Weight415.49 g/mol
Exact Mass415.24
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[8-(diaminomethylideneamino)octanoylamino]propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCN=C(N)N)C(=O)O
InChIInChI=1S/C18H33N5O6/c1-11(2)15(17(28)29)23-16(27)12(10-14(25)26)22-13(24)8-6-4-3-5-7-9-21-18(19)20/h11-12,15H,3-10H2,1-2H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)(H4,19,20,21)/t12-,15-/m0/s1
InChIKeyDMGZGSDLHWETHN-WFASDCNBSA-N
XLogP-0.21
TPSA197.20 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 5-0.21
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'}

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Related Compounds

(2S)-2-[[(2S)-3-carboxy-2-[[2-[7-(diaminomethylideneamino)heptanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 15234527
(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 102047088
(2S)-2-[[(2S)-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18640752
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
CID 11671874
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 22651762
8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
CID 118550139
4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18262972
4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-methylpropyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263291
5-[[4-amino-1-[(1-carboxy-2-methylpropyl)amino]-1,4-dioxobutan-2-yl]amino]-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 18242566
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 145453757
4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18263251
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
CID 18489110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[8-(diaminomethylideneamino)octanoylamino]propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[8-(diaminomethylideneamino)octanoylamino]propanoyl]amino]-3-methylbutanoic acid (CID 18653925) is (2S)-2-[[(2S)-3-carboxy-2-[8-(diaminomethylideneamino)octanoylamino]propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[8-(diaminomethylideneamino)octanoylamino]propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[8-(diaminomethylideneamino)octanoylamino]propanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[8-(diaminomethylideneamino)octanoylamino]propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is DMGZGSDLHWETHN-WFASDCNBSA-N. The full InChI is InChI=1S/C18H33N5O6/c1-11(2)15(17(28)29)23-16(27)12(10-14(25)26)22-13(24)8-6-4-3-5-7-9-21-18(19)20/h11-12,15H,3-10H2,1-2H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)(H4,19,20,21)/t12-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[8-(diaminomethylideneamino)octanoylamino]propanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-3-carboxy-2-[8-(diaminomethylideneamino)octanoylamino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 415.49 g/mol, XLogP of -0.21, 15 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-carboxy-2-[8-(diaminomethylideneamino)octanoylamino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18653925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).