2-[amino(carboxy)methyl]-3-[(carbamothioylamino)-phenylmethyl]cyclopropane-1-carboxylic acid;hydrochloride

C14H18ClN3O4S — CID 87906519

IUPAC2-[amino(carboxy)methyl]-3-[(carbamothioylamino)-phenylmethyl]cyclopropane-1-carboxylic acid;hydrochloride
SMILESCl.NC(=S)NC(c1ccccc1)C1C(C(=O)O)C1C(N)C(=O)O
InChIInChI=1S/C14H17N3O4S.ClH/c15-10(13(20)21)7-8(9(7)12(18)19)11(17-14(16)22)6-4-2-1-3-5-6;/h1-5,7-11H,15H2,(H,18,19)(H,20,21)(H3,16,17,22);1H
InChIKeyLFZBVRDCHBVPEH-UHFFFAOYSA-N
MW359.84 g/mol
LogP0.34
Rot. Bonds6

About 2-[amino(carboxy)methyl]-3-[(carbamothioylamino)-phenylmethyl]cyclopropane-1-carboxylic acid;hydrochloride

2-[amino(carboxy)methyl]-3-[(carbamothioylamino)-phenylmethyl]cyclopropane-1-carboxylic acid;hydrochloride (PubChem CID 87906519) has the molecular formula C14H18ClN3O4S and a molecular weight of 359.84 g/mol. Its IUPAC name is 2-[amino(carboxy)methyl]-3-[(carbamothioylamino)-phenylmethyl]cyclopropane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[amino(carboxy)methyl]-3-[(carbamothioylamino)-phenylmethyl]cyclopropane-1-carboxylic acid;hydrochloride
PubChem CID87906519
Molecular FormulaC14H18ClN3O4S
Molecular Weight359.84 g/mol
Exact Mass359.07
IUPAC Name2-[amino(carboxy)methyl]-3-[(carbamothioylamino)-phenylmethyl]cyclopropane-1-carboxylic acid;hydrochloride
SMILESCl.NC(=S)NC(c1ccccc1)C1C(C(=O)O)C1C(N)C(=O)O
InChIInChI=1S/C14H17N3O4S.ClH/c15-10(13(20)21)7-8(9(7)12(18)19)11(17-14(16)22)6-4-2-1-3-5-6;/h1-5,7-11H,15H2,(H,18,19)(H,20,21)(H3,16,17,22);1H
InChIKeyLFZBVRDCHBVPEH-UHFFFAOYSA-N
XLogP0.34
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3R)-2-[(R)-amino(carboxy)methyl]-3-phenylcyclopropane-1-carboxylic acid
CID 10681240
trans-(1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid
CID 5310979
2-[(S)-amino(carboxy)methyl]-3-(benzamidocarbamoyl)cyclopropane-1-carboxylic acid
CID 70014749
[(1R)-1-phenylethyl]thiourea
CID 696701
[2-(carbamothioylamino)-2-phenylethyl]carbamic acid
CID 149149215
[(1S)-2-amino-1-phenylethyl]thiourea
CID 158438766
2-amino-2-phenylacetic acid;carbamic acid
CID 159174170
2-[(S)-amino(carboxy)methyl]-3-methylcyclopropane-1-carboxylic acid;1-ethyl-3-phenylurea
CID 142099309
[(2S)-3-hydroxy-1-phenylbutan-2-yl]thiourea
CID 174398646
[(2,2-diphenylacetyl)amino]thiourea
CID 12636581
(2R)-2-amino-2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)acetic acid
CID 71309299
2-amino-2-phenylacetic acid;benzene
CID 18446848

Frequently Asked Questions

What is the IUPAC name of 2-[amino(carboxy)methyl]-3-[(carbamothioylamino)-phenylmethyl]cyclopropane-1-carboxylic acid;hydrochloride?
The IUPAC name of 2-[amino(carboxy)methyl]-3-[(carbamothioylamino)-phenylmethyl]cyclopropane-1-carboxylic acid;hydrochloride (CID 87906519) is 2-[amino(carboxy)methyl]-3-[(carbamothioylamino)-phenylmethyl]cyclopropane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[amino(carboxy)methyl]-3-[(carbamothioylamino)-phenylmethyl]cyclopropane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[amino(carboxy)methyl]-3-[(carbamothioylamino)-phenylmethyl]cyclopropane-1-carboxylic acid;hydrochloride is Cl.NC(=S)NC(c1ccccc1)C1C(C(=O)O)C1C(N)C(=O)O.
What is the InChIKey of 2-[amino(carboxy)methyl]-3-[(carbamothioylamino)-phenylmethyl]cyclopropane-1-carboxylic acid;hydrochloride?
The InChIKey is LFZBVRDCHBVPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S.ClH/c15-10(13(20)21)7-8(9(7)12(18)19)11(17-14(16)22)6-4-2-1-3-5-6;/h1-5,7-11H,15H2,(H,18,19)(H,20,21)(H3,16,17,22);1H.
What are the key properties of 2-[amino(carboxy)methyl]-3-[(carbamothioylamino)-phenylmethyl]cyclopropane-1-carboxylic acid;hydrochloride?
2-[amino(carboxy)methyl]-3-[(carbamothioylamino)-phenylmethyl]cyclopropane-1-carboxylic acid;hydrochloride has a molecular weight of 359.84 g/mol, XLogP of 0.34, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(carboxy)methyl]-3-[(carbamothioylamino)-phenylmethyl]cyclopropane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 87906519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).