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

C21H34Cl3N3O3 — CID 3048642

IUPACethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
SMILESCCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)[C@@H](N)CC(C)C.Cl
InChIInChI=1S/C21H33Cl2N3O3.ClH/c1-4-29-21(28)19(25-20(27)18(24)13-15(2)3)14-16-5-7-17(8-6-16)26(11-9-22)12-10-23;/h5-8,15,18-19H,4,9-14,24H2,1-3H3,(H,25,27);1H/t18-,19-;/m0./s1
InChIKeyPLIFSCUBKATUAB-HLRBRJAUSA-N
MW482.88 g/mol
LogP3.36
Rot. Bonds13

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

ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride (PubChem CID 3048642) has the molecular formula C21H34Cl3N3O3 and a molecular weight of 482.88 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
PubChem CID3048642
Molecular FormulaC21H34Cl3N3O3
Molecular Weight482.88 g/mol
Exact Mass481.17
IUPAC Nameethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
SMILESCCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)[C@@H](N)CC(C)C.Cl
InChIInChI=1S/C21H33Cl2N3O3.ClH/c1-4-29-21(28)19(25-20(27)18(24)13-15(2)3)14-16-5-7-17(8-6-16)26(11-9-22)12-10-23;/h5-8,15,18-19H,4,9-14,24H2,1-3H3,(H,25,27);1H/t18-,19-;/m0./s1
InChIKeyPLIFSCUBKATUAB-HLRBRJAUSA-N
XLogP3.36
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.88
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride (CID 3048642) is ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride is CCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)[C@@H](N)CC(C)C.Cl.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride?
The InChIKey is PLIFSCUBKATUAB-HLRBRJAUSA-N. The full InChI is InChI=1S/C21H33Cl2N3O3.ClH/c1-4-29-21(28)19(25-20(27)18(24)13-15(2)3)14-16-5-7-17(8-6-16)26(11-9-22)12-10-23;/h5-8,15,18-19H,4,9-14,24H2,1-3H3,(H,25,27);1H/t18-,19-;/m0./s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride?
ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride has a molecular weight of 482.88 g/mol, XLogP of 3.36, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 3048642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).