methyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate

C13H13IN2O3 — CID 25140798

IUPACmethyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate
SMILESCOC(=O)C[C@@H](CI)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H13IN2O3/c1-19-12(17)6-11(7-14)16-13(18)10-4-2-9(8-15)3-5-10/h2-5,11H,6-7H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyCWAORQDMGVRPEN-NSHDSACASA-N
MW372.16 g/mol
LogP1.65
Rot. Bonds5

About methyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate

methyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate (PubChem CID 25140798) has the molecular formula C13H13IN2O3 and a molecular weight of 372.16 g/mol. Its IUPAC name is methyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate
PubChem CID25140798
Molecular FormulaC13H13IN2O3
Molecular Weight372.16 g/mol
Exact Mass372.00
IUPAC Namemethyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate
SMILESCOC(=O)C[C@@H](CI)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H13IN2O3/c1-19-12(17)6-11(7-14)16-13(18)10-4-2-9(8-15)3-5-10/h2-5,11H,6-7H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyCWAORQDMGVRPEN-NSHDSACASA-N
XLogP1.65
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-4-iodo-3-[(4-methoxybenzoyl)amino]butanoate
CID 25139376
N-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide
CID 106182364
2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780601
methyl 2-[(4-cyanobenzoyl)amino]butanoate
CID 113252769
(3S)-3-benzamido-5-methoxy-5-oxopentanoic acid
CID 139979888
methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate
CID 36829844
N-(1-bromopropan-2-yl)-4-cyanobenzamide
CID 114310444
methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464
4-cyano-N-[1-[(4-cyanobenzoyl)amino]nonyl]benzamide
CID 91237344
dimethyl 2-[(4-ethynylbenzoyl)amino]butanedioate
CID 102006236
N-but-3-en-2-yl-4-cyanobenzamide
CID 115692147
N-(5-bromopentan-2-yl)-4-cyanobenzamide
CID 114316388

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate?
The IUPAC name of methyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate (CID 25140798) is methyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate.
What is the SMILES notation for methyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate?
The canonical SMILES for methyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate is COC(=O)C[C@@H](CI)NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of methyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate?
The InChIKey is CWAORQDMGVRPEN-NSHDSACASA-N. The full InChI is InChI=1S/C13H13IN2O3/c1-19-12(17)6-11(7-14)16-13(18)10-4-2-9(8-15)3-5-10/h2-5,11H,6-7H2,1H3,(H,16,18)/t11-/m0/s1.
What are the key properties of methyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate?
methyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate has a molecular weight of 372.16 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate is sourced from PubChem (CID 25140798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).