(2R)-2-[iodo(prop-2-ynoxycarbonyl)amino]-2-methylbutanoic acid

C9H12INO4 — CID 88585050

IUPAC(2R)-2-[iodo(prop-2-ynoxycarbonyl)amino]-2-methylbutanoic acid
SMILESC#CCOC(=O)N(I)[C@](C)(CC)C(=O)O
InChIInChI=1S/C9H12INO4/c1-4-6-15-8(14)11(10)9(3,5-2)7(12)13/h1H,5-6H2,2-3H3,(H,12,13)/t9-/m1/s1
InChIKeyBTCVGZMPSCVEQI-SECBINFHSA-N
MW325.10 g/mol
LogP1.66
Rot. Bonds4

About (2R)-2-[iodo(prop-2-ynoxycarbonyl)amino]-2-methylbutanoic acid

(2R)-2-[iodo(prop-2-ynoxycarbonyl)amino]-2-methylbutanoic acid (PubChem CID 88585050) has the molecular formula C9H12INO4 and a molecular weight of 325.10 g/mol. Its IUPAC name is (2R)-2-[iodo(prop-2-ynoxycarbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[iodo(prop-2-ynoxycarbonyl)amino]-2-methylbutanoic acid
PubChem CID88585050
Molecular FormulaC9H12INO4
Molecular Weight325.10 g/mol
Exact Mass324.98
IUPAC Name(2R)-2-[iodo(prop-2-ynoxycarbonyl)amino]-2-methylbutanoic acid
SMILESC#CCOC(=O)N(I)[C@](C)(CC)C(=O)O
InChIInChI=1S/C9H12INO4/c1-4-6-15-8(14)11(10)9(3,5-2)7(12)13/h1H,5-6H2,2-3H3,(H,12,13)/t9-/m1/s1
InChIKeyBTCVGZMPSCVEQI-SECBINFHSA-N
XLogP1.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.10
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[carboxy(iodo)amino]-2-methylpent-4-ynoic acid
CID 141284136
bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate
CID 175518550
2-[bis(2-carboxybutan-2-yl)amino]-2-methylbutanoic acid
CID 88755093
CID 175912914
CID 175912914
prop-2-ynyl 2-(diethylamino)-2-oxoacetate
CID 139567550
2-(diethylamino)-2-methylbutanoic acid
CID 43803567
bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate
CID 130209955
prop-2-ynyl 2,2-dichloropropanoate
CID 131201308
prop-2-ynyl N-fluorosulfonyl-N-methylcarbamate
CID 170085564
5-(dimethylamino)-5-methylhept-1-yn-4-one
CID 79052447
prop-2-ynyl 2-acetamidoacetate
CID 131210561
1-O-propyl 4-O-prop-2-ynyl butanedioate
CID 88550128

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[iodo(prop-2-ynoxycarbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of (2R)-2-[iodo(prop-2-ynoxycarbonyl)amino]-2-methylbutanoic acid (CID 88585050) is (2R)-2-[iodo(prop-2-ynoxycarbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[iodo(prop-2-ynoxycarbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for (2R)-2-[iodo(prop-2-ynoxycarbonyl)amino]-2-methylbutanoic acid is C#CCOC(=O)N(I)[C@](C)(CC)C(=O)O.
What is the InChIKey of (2R)-2-[iodo(prop-2-ynoxycarbonyl)amino]-2-methylbutanoic acid?
The InChIKey is BTCVGZMPSCVEQI-SECBINFHSA-N. The full InChI is InChI=1S/C9H12INO4/c1-4-6-15-8(14)11(10)9(3,5-2)7(12)13/h1H,5-6H2,2-3H3,(H,12,13)/t9-/m1/s1.
What are the key properties of (2R)-2-[iodo(prop-2-ynoxycarbonyl)amino]-2-methylbutanoic acid?
(2R)-2-[iodo(prop-2-ynoxycarbonyl)amino]-2-methylbutanoic acid has a molecular weight of 325.10 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[iodo(prop-2-ynoxycarbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 88585050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).