(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(isocyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid

C16H17Cl2N5O3 — CID 59640704

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(isocyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid
SMILES[C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)N1CCCC1
InChIInChI=1S/C16H17Cl2N5O3/c1-19-22-16(23-7-2-3-8-23)20-9-12(15(25)26)21-14(24)13-10(17)5-4-6-11(13)18/h4-6,12H,2-3,7-9H2,(H,20,22)(H,21,24)(H,25,26)/t12-/m0/s1
InChIKeyAXMIMKHUZVSXFX-LBPRGKRZSA-N
MW398.25 g/mol
LogP2.05
Rot. Bonds5

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(isocyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(isocyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid (PubChem CID 59640704) has the molecular formula C16H17Cl2N5O3 and a molecular weight of 398.25 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(isocyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(isocyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid
PubChem CID59640704
Molecular FormulaC16H17Cl2N5O3
Molecular Weight398.25 g/mol
Exact Mass397.07
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(isocyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid
SMILES[C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)N1CCCC1
InChIInChI=1S/C16H17Cl2N5O3/c1-19-22-16(23-7-2-3-8-23)20-9-12(15(25)26)21-14(24)13-10(17)5-4-6-11(13)18/h4-6,12H,2-3,7-9H2,(H,20,22)(H,21,24)(H,25,26)/t12-/m0/s1
InChIKeyAXMIMKHUZVSXFX-LBPRGKRZSA-N
XLogP2.05
TPSA98.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid
CID 11965430
(2S)-3-[[[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 59640791
(2S)-3-[4-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 68806150
2-[(2,6-dichlorobenzoyl)amino]-4-[3-(2,6-dichlorophenyl)-2-oxoimidazolidin-1-yl]butanoic acid
CID 70132132
3-[3-[2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]-2-oxoimidazolidin-1-yl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70131290
(2S)-3-[4-[1-(2-chlorobenzoyl)piperidin-4-yl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 68803048
(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(methyliminomethylamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid
CID 129155360
(2R)-3-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70123719
(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S)-4-hydroxy-1-(isocyanoamino)-3-methylbutylidene]amino]propanoic acid
CID 58277769
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid
CID 113226112
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid
CID 42255188
(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1H-indazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 88571996

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(isocyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(isocyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid (CID 59640704) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(isocyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(isocyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(isocyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid is [C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)N1CCCC1.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(isocyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid?
The InChIKey is AXMIMKHUZVSXFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17Cl2N5O3/c1-19-22-16(23-7-2-3-8-23)20-9-12(15(25)26)21-14(24)13-10(17)5-4-6-11(13)18/h4-6,12H,2-3,7-9H2,(H,20,22)(H,21,24)(H,25,26)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(isocyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(isocyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid has a molecular weight of 398.25 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(isocyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid is sourced from PubChem (CID 59640704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).