propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride

C16H25Cl3N2O2 — CID 21120343

IUPACpropan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
SMILESCC(C)OC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1.Cl
InChIInChI=1S/C16H24Cl2N2O2.ClH/c1-12(2)22-16(21)15(19)11-13-3-5-14(6-4-13)20(9-7-17)10-8-18;/h3-6,12,15H,7-11,19H2,1-2H3;1H/t15-;/m0./s1
InChIKeyFYIGBSZOZZHKIY-RSAXXLAASA-N
MW383.75 g/mol
LogP3.21
Rot. Bonds9

About propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride

propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride (PubChem CID 21120343) has the molecular formula C16H25Cl3N2O2 and a molecular weight of 383.75 g/mol. Its IUPAC name is propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
PubChem CID21120343
Molecular FormulaC16H25Cl3N2O2
Molecular Weight383.75 g/mol
Exact Mass382.10
IUPAC Namepropan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
SMILESCC(C)OC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1.Cl
InChIInChI=1S/C16H24Cl2N2O2.ClH/c1-12(2)22-16(21)15(19)11-13-3-5-14(6-4-13)20(9-7-17)10-8-18;/h3-6,12,15H,7-11,19H2,1-2H3;1H/t15-;/m0./s1
InChIKeyFYIGBSZOZZHKIY-RSAXXLAASA-N
XLogP3.21
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.75
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
propan-2-yl (2S)-3-(4-acetamidophenyl)-2-aminopropanoate;hydrochloride
CID 170693109
(2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid
CID 100964442
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol
CID 145293731
ethyl (2S)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoate
CID 66894906
[4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride
CID 86747735
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
1-[4-[bis(2-chloroethyl)amino]phenyl]ethyl acetate
CID 21126688
1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one
CID 54160856
(2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 21139732
ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate
CID 10412877
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane
CID 87120049

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride?
The IUPAC name of propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride (CID 21120343) is propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride.
What is the SMILES notation for propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride?
The canonical SMILES for propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride is CC(C)OC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1.Cl.
What is the InChIKey of propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride?
The InChIKey is FYIGBSZOZZHKIY-RSAXXLAASA-N. The full InChI is InChI=1S/C16H24Cl2N2O2.ClH/c1-12(2)22-16(21)15(19)11-13-3-5-14(6-4-13)20(9-7-17)10-8-18;/h3-6,12,15H,7-11,19H2,1-2H3;1H/t15-;/m0./s1.
What are the key properties of propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride?
propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride has a molecular weight of 383.75 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 21120343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).