(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid

C19H29N5O6 — CID 57252421

IUPAC(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid
SMILESCCCCCC(=O)N[C@@H](CNC(=O)c1ccc(OCCN=C(N)N)cc1O)C(=O)O
InChIInChI=1S/C19H29N5O6/c1-2-3-4-5-16(26)24-14(18(28)29)11-23-17(27)13-7-6-12(10-15(13)25)30-9-8-22-19(20)21/h6-7,10,14,25H,2-5,8-9,11H2,1H3,(H,23,27)(H,24,26)(H,28,29)(H4,20,21,22)/t14-/m0/s1
InChIKeyVZISVKUAPDDSHU-AWEZNQCLSA-N
MW423.47 g/mol
LogP-0.08
Rot. Bonds13

About (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid

(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid (PubChem CID 57252421) has the molecular formula C19H29N5O6 and a molecular weight of 423.47 g/mol. Its IUPAC name is (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid
PubChem CID57252421
Molecular FormulaC19H29N5O6
Molecular Weight423.47 g/mol
Exact Mass423.21
IUPAC Name(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid
SMILESCCCCCC(=O)N[C@@H](CNC(=O)c1ccc(OCCN=C(N)N)cc1O)C(=O)O
InChIInChI=1S/C19H29N5O6/c1-2-3-4-5-16(26)24-14(18(28)29)11-23-17(27)13-7-6-12(10-15(13)25)30-9-8-22-19(20)21/h6-7,10,14,25H,2-5,8-9,11H2,1H3,(H,23,27)(H,24,26)(H,28,29)(H4,20,21,22)/t14-/m0/s1
InChIKeyVZISVKUAPDDSHU-AWEZNQCLSA-N
XLogP-0.08
TPSA189.36 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 5-0.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(pent-4-ynoylamino)propanoic acid
CID 57116116
(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(3-phenylprop-2-enoylamino)propanoic acid
CID 91439182
(2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid
CID 57040700
(2S)-2-[(4-acetylphenyl)carbamoylamino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid
CID 57137911
(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(octoxycarbonylamino)propanoic acid
CID 10289360
(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(pentylcarbamoylamino)propanoic acid
CID 70073451
(2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid
CID 171116627
butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139763938
3-[2-[(4-butoxy-2-hydroxybenzoyl)amino]ethyldisulfanyl]propanoic acid
CID 167771121
(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 10288753
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
(2S)-2-(hexanoylamino)-5-(4-hydroxyphenoxy)-4-methyl-5-oxopentanoic acid
CID 22861958

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid?
The IUPAC name of (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid (CID 57252421) is (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid is CCCCCC(=O)N[C@@H](CNC(=O)c1ccc(OCCN=C(N)N)cc1O)C(=O)O.
What is the InChIKey of (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid?
The InChIKey is VZISVKUAPDDSHU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H29N5O6/c1-2-3-4-5-16(26)24-14(18(28)29)11-23-17(27)13-7-6-12(10-15(13)25)30-9-8-22-19(20)21/h6-7,10,14,25H,2-5,8-9,11H2,1H3,(H,23,27)(H,24,26)(H,28,29)(H4,20,21,22)/t14-/m0/s1.
What are the key properties of (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid?
(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid has a molecular weight of 423.47 g/mol, XLogP of -0.08, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(hexanoylamino)propanoic acid is sourced from PubChem (CID 57252421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).