(2S)-2-amino-4-methylpentanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane

C17H24ClN3O4 — CID 90109140

IUPAC(2S)-2-amino-4-methylpentanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
SMILESCC(C)C[C@H](N)C(=O)O.CCl.O=C=NCc1cccc(CN=C=O)c1
InChIInChI=1S/C10H8N2O2.C6H13NO2.CH3Cl/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14;1-4(2)3-5(7)6(8)9;1-2/h1-4H,5-6H2;4-5H,3,7H2,1-2H3,(H,8,9);1H3/t;5-;/m.0./s1
InChIKeyQOCRCWXFLRTFHJ-NXAOXGSFSA-N
MW369.85 g/mol
LogP2.66
Rot. Bonds7

About (2S)-2-amino-4-methylpentanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane

(2S)-2-amino-4-methylpentanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane (PubChem CID 90109140) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is (2S)-2-amino-4-methylpentanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane.

Molecular Properties

Compound Name(2S)-2-amino-4-methylpentanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
PubChem CID90109140
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Name(2S)-2-amino-4-methylpentanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
SMILESCC(C)C[C@H](N)C(=O)O.CCl.O=C=NCc1cccc(CN=C=O)c1
InChIInChI=1S/C10H8N2O2.C6H13NO2.CH3Cl/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14;1-4(2)3-5(7)6(8)9;1-2/h1-4H,5-6H2;4-5H,3,7H2,1-2H3,(H,8,9);1H3/t;5-;/m.0./s1
InChIKeyQOCRCWXFLRTFHJ-NXAOXGSFSA-N
XLogP2.66
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
CID 90108152
(2S)-2-amino-3-phenylpropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
CID 90108288
(2S)-2-amino-4-methylpentanoic acid;benzylcarbamic acid
CID 70255387
(2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene
CID 70097248
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene
CID 89223624
1-(isocyanatomethyl)-3-(nitrosomethyl)benzene
CID 134350413
2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
CID 22323802
(2S)-2-amino-4-methylpentanoic acid;hydrazine
CID 160824424
(2S)-2-amino-4-methylpentanoic acid;cerium
CID 86698944
2-amino-4-methylpentanoic acid;chromium
CID 88640601
CID 6369563
CID 6369563

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylpentanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane?
The IUPAC name of (2S)-2-amino-4-methylpentanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane (CID 90109140) is (2S)-2-amino-4-methylpentanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane.
What is the SMILES notation for (2S)-2-amino-4-methylpentanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane?
The canonical SMILES for (2S)-2-amino-4-methylpentanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane is CC(C)C[C@H](N)C(=O)O.CCl.O=C=NCc1cccc(CN=C=O)c1.
What is the InChIKey of (2S)-2-amino-4-methylpentanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane?
The InChIKey is QOCRCWXFLRTFHJ-NXAOXGSFSA-N. The full InChI is InChI=1S/C10H8N2O2.C6H13NO2.CH3Cl/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14;1-4(2)3-5(7)6(8)9;1-2/h1-4H,5-6H2;4-5H,3,7H2,1-2H3,(H,8,9);1H3/t;5-;/m.0./s1.
What are the key properties of (2S)-2-amino-4-methylpentanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane?
(2S)-2-amino-4-methylpentanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane has a molecular weight of 369.85 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylpentanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane is sourced from PubChem (CID 90109140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).