sodium (2S)-N-[(1S)-1-carboxy-2-methylpropyl]-2-[(4-dodecoxybenzoyl)amino]-3-methylbutanimidate

C29H47N2NaO5 — CID 102153502

IUPACsodium (2S)-N-[(1S)-1-carboxy-2-methylpropyl]-2-[(4-dodecoxybenzoyl)amino]-3-methylbutanimidate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)N[C@H](/C([O-])=N/[C@H](C(=O)O)C(C)C)C(C)C)cc1.[Na+]
InChIInChI=1S/C29H48N2O5.Na/c1-6-7-8-9-10-11-12-13-14-15-20-36-24-18-16-23(17-19-24)27(32)30-25(21(2)3)28(33)31-26(22(4)5)29(34)35;/h16-19,21-22,25-26H,6-15,20H2,1-5H3,(H,30,32)(H,31,33)(H,34,35);/q;+1/p-1/t25-,26-;/m0./s1
InChIKeyYKAYDTMDMBBEAV-CCQIZPNASA-M
MW526.69 g/mol
LogP2.61
Rot. Bonds19

About sodium (2S)-N-[(1S)-1-carboxy-2-methylpropyl]-2-[(4-dodecoxybenzoyl)amino]-3-methylbutanimidate

sodium (2S)-N-[(1S)-1-carboxy-2-methylpropyl]-2-[(4-dodecoxybenzoyl)amino]-3-methylbutanimidate (PubChem CID 102153502) has the molecular formula C29H47N2NaO5 and a molecular weight of 526.69 g/mol. Its IUPAC name is sodium (2S)-N-[(1S)-1-carboxy-2-methylpropyl]-2-[(4-dodecoxybenzoyl)amino]-3-methylbutanimidate.

Molecular Properties

Compound Namesodium (2S)-N-[(1S)-1-carboxy-2-methylpropyl]-2-[(4-dodecoxybenzoyl)amino]-3-methylbutanimidate
PubChem CID102153502
Molecular FormulaC29H47N2NaO5
Molecular Weight526.69 g/mol
Exact Mass526.34
IUPAC Namesodium (2S)-N-[(1S)-1-carboxy-2-methylpropyl]-2-[(4-dodecoxybenzoyl)amino]-3-methylbutanimidate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)N[C@H](/C([O-])=N/[C@H](C(=O)O)C(C)C)C(C)C)cc1.[Na+]
InChIInChI=1S/C29H48N2O5.Na/c1-6-7-8-9-10-11-12-13-14-15-20-36-24-18-16-23(17-19-24)27(32)30-25(21(2)3)28(33)31-26(22(4)5)29(34)35;/h16-19,21-22,25-26H,6-15,20H2,1-5H3,(H,30,32)(H,31,33)(H,34,35);/q;+1/p-1/t25-,26-;/m0./s1
InChIKeyYKAYDTMDMBBEAV-CCQIZPNASA-M
XLogP2.61
TPSA111.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze sodium (2S)-N-[(1S)-1-carboxy-2-methylpropyl]-2-[(4-dodecoxybenzoyl)amino]-3-methylbutanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoate
CID 134179064
(2S)-2-[(4-butoxybenzoyl)amino]pentanoic acid
CID 107564279
ethyl (2R,3R)-2-[(4-butoxybenzoyl)amino]-3-hydroxybutanoate
CID 95635789
methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate
CID 67361411
4-heptoxy-N-methylbenzamide
CID 3291691
4-heptoxy-N-(1-phenylpropyl)benzamide
CID 43911534
4-hexoxy-N'-(2-methylpropanoyl)benzohydrazide
CID 24677420
4-heptoxy-N-(2-hydroxypropyl)benzamide
CID 3390549
4-heptoxy-N-[(2S)-2-hydroxypropyl]benzamide
CID 98156453
4-pentoxybenzohydrazide
CID 2727702
4-hexoxy-N'-[4-(2-phenoxyethoxy)benzoyl]benzohydrazide
CID 4952932
trimethyl-[10-[4-[[4-[[(2S)-1-nonoxy-1-oxopropan-2-yl]carbamoyl]phenyl]diazenyl]phenoxy]decyl]azanium bromide
CID 10842561

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-N-[(1S)-1-carboxy-2-methylpropyl]-2-[(4-dodecoxybenzoyl)amino]-3-methylbutanimidate?
The IUPAC name of sodium (2S)-N-[(1S)-1-carboxy-2-methylpropyl]-2-[(4-dodecoxybenzoyl)amino]-3-methylbutanimidate (CID 102153502) is sodium (2S)-N-[(1S)-1-carboxy-2-methylpropyl]-2-[(4-dodecoxybenzoyl)amino]-3-methylbutanimidate.
What is the SMILES notation for sodium (2S)-N-[(1S)-1-carboxy-2-methylpropyl]-2-[(4-dodecoxybenzoyl)amino]-3-methylbutanimidate?
The canonical SMILES for sodium (2S)-N-[(1S)-1-carboxy-2-methylpropyl]-2-[(4-dodecoxybenzoyl)amino]-3-methylbutanimidate is CCCCCCCCCCCCOc1ccc(C(=O)N[C@H](/C([O-])=N/[C@H](C(=O)O)C(C)C)C(C)C)cc1.[Na+].
What is the InChIKey of sodium (2S)-N-[(1S)-1-carboxy-2-methylpropyl]-2-[(4-dodecoxybenzoyl)amino]-3-methylbutanimidate?
The InChIKey is YKAYDTMDMBBEAV-CCQIZPNASA-M. The full InChI is InChI=1S/C29H48N2O5.Na/c1-6-7-8-9-10-11-12-13-14-15-20-36-24-18-16-23(17-19-24)27(32)30-25(21(2)3)28(33)31-26(22(4)5)29(34)35;/h16-19,21-22,25-26H,6-15,20H2,1-5H3,(H,30,32)(H,31,33)(H,34,35);/q;+1/p-1/t25-,26-;/m0./s1.
What are the key properties of sodium (2S)-N-[(1S)-1-carboxy-2-methylpropyl]-2-[(4-dodecoxybenzoyl)amino]-3-methylbutanimidate?
sodium (2S)-N-[(1S)-1-carboxy-2-methylpropyl]-2-[(4-dodecoxybenzoyl)amino]-3-methylbutanimidate has a molecular weight of 526.69 g/mol, XLogP of 2.61, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-N-[(1S)-1-carboxy-2-methylpropyl]-2-[(4-dodecoxybenzoyl)amino]-3-methylbutanimidate is sourced from PubChem (CID 102153502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).