(2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane

C14H18ClN3O4 — CID 90108152

IUPAC(2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
SMILESCCl.C[C@H](N)C(=O)O.O=C=NCc1cccc(CN=C=O)c1
InChIInChI=1S/C10H8N2O2.C3H7NO2.CH3Cl/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14;1-2(4)3(5)6;1-2/h1-4H,5-6H2;2H,4H2,1H3,(H,5,6);1H3/t;2-;/m.0./s1
InChIKeyKHMAVKYDMGTJMT-TYOUJGAFSA-N
MW327.77 g/mol
LogP1.63
Rot. Bonds5

About (2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane

(2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane (PubChem CID 90108152) has the molecular formula C14H18ClN3O4 and a molecular weight of 327.77 g/mol. Its IUPAC name is (2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane.

Molecular Properties

Compound Name(2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
PubChem CID90108152
Molecular FormulaC14H18ClN3O4
Molecular Weight327.77 g/mol
Exact Mass327.10
IUPAC Name(2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
SMILESCCl.C[C@H](N)C(=O)O.O=C=NCc1cccc(CN=C=O)c1
InChIInChI=1S/C10H8N2O2.C3H7NO2.CH3Cl/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14;1-2(4)3(5)6;1-2/h1-4H,5-6H2;2H,4H2,1H3,(H,5,6);1H3/t;2-;/m.0./s1
InChIKeyKHMAVKYDMGTJMT-TYOUJGAFSA-N
XLogP1.63
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 51.63
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-amino-4-methylpentanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
CID 90109140
(2S)-2-amino-3-phenylpropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
CID 90108288
1-(2-isocyanatoethyl)-3-(isocyanatomethyl)benzene
CID 89223624
1-(isocyanatomethyl)-3-(nitrosomethyl)benzene
CID 134350413
ethene;[3-(isocyanatomethyl)phenyl]carbamic acid
CID 71439717
1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 163909782
tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate
CID 117373443
1-(isocyanatomethyl)-3-pent-2-en-3-ylbenzene
CID 173106295
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
1-(disulfanyl)-3-(isocyanatomethyl)benzene
CID 174712036
1-[[3-(isocyanatomethyl)phenyl]methyl]pyrrolidine
CID 117308263
4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene
CID 82283009

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane?
The IUPAC name of (2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane (CID 90108152) is (2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane.
What is the SMILES notation for (2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane?
The canonical SMILES for (2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane is CCl.C[C@H](N)C(=O)O.O=C=NCc1cccc(CN=C=O)c1.
What is the InChIKey of (2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane?
The InChIKey is KHMAVKYDMGTJMT-TYOUJGAFSA-N. The full InChI is InChI=1S/C10H8N2O2.C3H7NO2.CH3Cl/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14;1-2(4)3(5)6;1-2/h1-4H,5-6H2;2H,4H2,1H3,(H,5,6);1H3/t;2-;/m.0./s1.
What are the key properties of (2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane?
(2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane has a molecular weight of 327.77 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane is sourced from PubChem (CID 90108152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).