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

C20H22ClN3O4 — CID 90108288

IUPAC(2S)-2-amino-3-phenylpropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
SMILESCCl.N[C@@H](Cc1ccccc1)C(=O)O.O=C=NCc1cccc(CN=C=O)c1
InChIInChI=1S/C10H8N2O2.C9H11NO2.CH3Cl/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14;10-8(9(11)12)6-7-4-2-1-3-5-7;1-2/h1-4H,5-6H2;1-5,8H,6,10H2,(H,11,12);1H3/t;8-;/m.0./s1
InChIKeyWTORFRSUIQYVIP-JGUUTJLBSA-N
MW403.87 g/mol
LogP2.85
Rot. Bonds7

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

(2S)-2-amino-3-phenylpropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane (PubChem CID 90108288) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is (2S)-2-amino-3-phenylpropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane.

Molecular Properties

Compound Name(2S)-2-amino-3-phenylpropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
PubChem CID90108288
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name(2S)-2-amino-3-phenylpropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
SMILESCCl.N[C@@H](Cc1ccccc1)C(=O)O.O=C=NCc1cccc(CN=C=O)c1
InChIInChI=1S/C10H8N2O2.C9H11NO2.CH3Cl/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14;10-8(9(11)12)6-7-4-2-1-3-5-7;1-2/h1-4H,5-6H2;1-5,8H,6,10H2,(H,11,12);1H3/t;8-;/m.0./s1
InChIKeyWTORFRSUIQYVIP-JGUUTJLBSA-N
XLogP2.85
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 52.85
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

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CID 90108152
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CID 90109140
(2S)-2-amino-3-phenylpropanoic acid;trichlorosilane
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CID 163512949
(2S)-2-amino-3-phenylpropanoic acid;niobium
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(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
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2-amino-3-phenylpropanoic acid;azane
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(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane?
The IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane (CID 90108288) is (2S)-2-amino-3-phenylpropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane.
What is the SMILES notation for (2S)-2-amino-3-phenylpropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane?
The canonical SMILES for (2S)-2-amino-3-phenylpropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane is CCl.N[C@@H](Cc1ccccc1)C(=O)O.O=C=NCc1cccc(CN=C=O)c1.
What is the InChIKey of (2S)-2-amino-3-phenylpropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane?
The InChIKey is WTORFRSUIQYVIP-JGUUTJLBSA-N. The full InChI is InChI=1S/C10H8N2O2.C9H11NO2.CH3Cl/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14;10-8(9(11)12)6-7-4-2-1-3-5-7;1-2/h1-4H,5-6H2;1-5,8H,6,10H2,(H,11,12);1H3/t;8-;/m.0./s1.
What are the key properties of (2S)-2-amino-3-phenylpropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane?
(2S)-2-amino-3-phenylpropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane has a molecular weight of 403.87 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenylpropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane is sourced from PubChem (CID 90108288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).