methyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate

C11H14ClN3O3 — CID 68641791

IUPACmethyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](CN)NC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C11H14ClN3O3/c1-18-11(17)9(5-13)15-10(16)6-2-3-8(14)7(12)4-6/h2-4,9H,5,13-14H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyPFNABZQQDHPOAK-VIFPVBQESA-N
MW271.70 g/mol
LogP0.15
Rot. Bonds4

About methyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate

methyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate (PubChem CID 68641791) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate
PubChem CID68641791
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Namemethyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](CN)NC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C11H14ClN3O3/c1-18-11(17)9(5-13)15-10(16)6-2-3-8(14)7(12)4-6/h2-4,9H,5,13-14H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyPFNABZQQDHPOAK-VIFPVBQESA-N
XLogP0.15
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 59813104
(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 107825070
(2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 103870110
methyl 2-[(4-amino-3,5-dichlorobenzoyl)amino]-3-methoxypropanoate
CID 122135859
methyl 2-[(3-chloro-4-iodobenzoyl)amino]-3-hydroxypropanoate
CID 104964307
methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate
CID 10586770
1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one
CID 116581862
methyl 3-amino-2-[[2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]propanoate
CID 20714751
4-amino-3-chloro-N-(3,3-dimethylbutan-2-yl)benzamide
CID 113457632
4-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)benzamide
CID 64642824
4-amino-3-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 81368815
4-amino-3-chloro-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 66196616

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate (CID 68641791) is methyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate is COC(=O)[C@H](CN)NC(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of methyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate?
The InChIKey is PFNABZQQDHPOAK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-18-11(17)9(5-13)15-10(16)6-2-3-8(14)7(12)4-6/h2-4,9H,5,13-14H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of methyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate?
methyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate has a molecular weight of 271.70 g/mol, XLogP of 0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 68641791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).