(2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid

C21H24ClN5O5 — CID 57472155

IUPAC(2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
SMILESCC(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)c(Cl)c1)C(=O)O
InChIInChI=1S/C21H24ClN5O5/c1-11(2)32-21(31)27-17(19(29)30)9-12-6-7-16(15(22)8-12)26-18(28)13-4-3-5-14(10-13)25-20(23)24/h3-8,10-11,17H,9H2,1-2H3,(H,26,28)(H,27,31)(H,29,30)(H4,23,24,25)/t17-/m0/s1
InChIKeyMALKSXHZKLJZGJ-KRWDZBQOSA-N
MW461.91 g/mol
LogP2.63
Rot. Bonds8

About (2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid

(2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid (PubChem CID 57472155) has the molecular formula C21H24ClN5O5 and a molecular weight of 461.91 g/mol. Its IUPAC name is (2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
PubChem CID57472155
Molecular FormulaC21H24ClN5O5
Molecular Weight461.91 g/mol
Exact Mass461.15
IUPAC Name(2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
SMILESCC(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)c(Cl)c1)C(=O)O
InChIInChI=1S/C21H24ClN5O5/c1-11(2)32-21(31)27-17(19(29)30)9-12-6-7-16(15(22)8-12)26-18(28)13-4-3-5-14(10-13)25-20(23)24/h3-8,10-11,17H,9H2,1-2H3,(H,26,28)(H,27,31)(H,29,30)(H4,23,24,25)/t17-/m0/s1
InChIKeyMALKSXHZKLJZGJ-KRWDZBQOSA-N
XLogP2.63
TPSA169.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
methyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methoxyphenyl]-2-(propan-2-yloxycarbonylamino)propanoate
CID 20667119
propan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate
CID 135723165
[1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten
CID 59959764
ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 21191472
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid
CID 20666964
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid
CID 21191400
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid
CID 70071196
3-[4-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 20667005
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268590
(2S)-2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70071604
(2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid
CID 70098881

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid (CID 57472155) is (2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid is CC(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid?
The InChIKey is MALKSXHZKLJZGJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24ClN5O5/c1-11(2)32-21(31)27-17(19(29)30)9-12-6-7-16(15(22)8-12)26-18(28)13-4-3-5-14(10-13)25-20(23)24/h3-8,10-11,17H,9H2,1-2H3,(H,26,28)(H,27,31)(H,29,30)(H4,23,24,25)/t17-/m0/s1.
What are the key properties of (2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid?
(2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid has a molecular weight of 461.91 g/mol, XLogP of 2.63, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid is sourced from PubChem (CID 57472155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).