(2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid

C18H21ClN2O5 — CID 87120171

IUPAC(2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)Oc1ccc2c(Cl)nc(C(=O)N[C@@H](C(=O)O)C(C)C)c(O)c2c1
InChIInChI=1S/C18H21ClN2O5/c1-8(2)13(18(24)25)21-17(23)14-15(22)12-7-10(26-9(3)4)5-6-11(12)16(19)20-14/h5-9,13,22H,1-4H3,(H,21,23)(H,24,25)/t13-/m1/s1
InChIKeySWMGXKRIPILTFR-CYBMUJFWSA-N
MW380.83 g/mol
LogP3.22
Rot. Bonds6

About (2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid

(2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 87120171) has the molecular formula C18H21ClN2O5 and a molecular weight of 380.83 g/mol. Its IUPAC name is (2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid
PubChem CID87120171
Molecular FormulaC18H21ClN2O5
Molecular Weight380.83 g/mol
Exact Mass380.11
IUPAC Name(2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)Oc1ccc2c(Cl)nc(C(=O)N[C@@H](C(=O)O)C(C)C)c(O)c2c1
InChIInChI=1S/C18H21ClN2O5/c1-8(2)13(18(24)25)21-17(23)14-15(22)12-7-10(26-9(3)4)5-6-11(12)16(19)20-14/h5-9,13,22H,1-4H3,(H,21,23)(H,24,25)/t13-/m1/s1
InChIKeySWMGXKRIPILTFR-CYBMUJFWSA-N
XLogP3.22
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 87194417
6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoic acid
CID 87120116
N-[(2R)-6-aminohexan-2-yl]-1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carboxamide
CID 123197852
2,2-bis[(1-chloro-4-hydroxybenzo[g]isoquinoline-3-carbonyl)amino]acetic acid
CID 87120832
2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]-3-[[7-(4-fluorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]butanedioic acid
CID 87766775
methyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate
CID 87120228
(2,2,2-trifluoroacetyl) (2R)-6-amino-2-[(1-chloro-4-hydroxy-7-propan-2-yloxyisoquinoline-3-carbonyl)amino]hexanoate
CID 87678944
(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinolin-3-yl) N-(1,3-dihydroxypropan-2-yl)carbamate
CID 87190062
(2S)-2-[(3,6-dichloropyridine-2-carbonyl)amino]-3-methylbutanoic acid
CID 103622853
2-[[1-chloro-4-hydroxy-7-(4-methoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 11177126
(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555
butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid (CID 87120171) is (2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid is CC(C)Oc1ccc2c(Cl)nc(C(=O)N[C@@H](C(=O)O)C(C)C)c(O)c2c1.
What is the InChIKey of (2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is SWMGXKRIPILTFR-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21ClN2O5/c1-8(2)13(18(24)25)21-17(23)14-15(22)12-7-10(26-9(3)4)5-6-11(12)16(19)20-14/h5-9,13,22H,1-4H3,(H,21,23)(H,24,25)/t13-/m1/s1.
What are the key properties of (2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid?
(2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 380.83 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-chloro-4-hydroxy-6-propan-2-yloxyisoquinoline-3-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 87120171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).