(2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride

C12H17ClN2O4 — CID 121000168

IUPAC(2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride
SMILESCl.NCCCOC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O4.ClH/c13-7-4-8-18-12(17)14-10(11(15)16)9-5-2-1-3-6-9;/h1-3,5-6,10H,4,7-8,13H2,(H,14,17)(H,15,16);1H/t10-;/m0./s1
InChIKeyLFCRJARGPOPFGR-PPHPATTJSA-N
MW288.73 g/mol
LogP1.31
Rot. Bonds6

About (2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride

(2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride (PubChem CID 121000168) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is (2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride
PubChem CID121000168
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Name(2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride
SMILESCl.NCCCOC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O4.ClH/c13-7-4-8-18-12(17)14-10(11(15)16)9-5-2-1-3-6-9;/h1-3,5-6,10H,4,7-8,13H2,(H,14,17)(H,15,16);1H/t10-;/m0./s1
InChIKeyLFCRJARGPOPFGR-PPHPATTJSA-N
XLogP1.31
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
(2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid
CID 12968369
2-(3-aminopropanoylamino)-2-phenylacetic acid
CID 61159354
(2S)-2-[(2-aminoacetyl)amino]-2-phenylacetic acid;hydrobromide
CID 70535754
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid
CID 104897066
butyl N-(1-phenylethyl)carbamate
CID 571821
methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride
CID 119280894
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-phenylacetic acid
CID 170836423
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid
CID 103871039
2-(butoxycarbonylamino)-2-[4-[(2-methoxyacetyl)amino]phenyl]acetic acid
CID 69143471

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride?
The IUPAC name of (2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride (CID 121000168) is (2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride.
What is the SMILES notation for (2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride?
The canonical SMILES for (2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride is Cl.NCCCOC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride?
The InChIKey is LFCRJARGPOPFGR-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16N2O4.ClH/c13-7-4-8-18-12(17)14-10(11(15)16)9-5-2-1-3-6-9;/h1-3,5-6,10H,4,7-8,13H2,(H,14,17)(H,15,16);1H/t10-;/m0./s1.
What are the key properties of (2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride?
(2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride has a molecular weight of 288.73 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride is sourced from PubChem (CID 121000168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).