(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid

C27H37Cl4N3O4 — CID 66967878

IUPAC(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
SMILESN[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H19Cl2NO2.C13H18Cl2N2O2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h4-7H,1-3,8-11H2,(H,18,19);1-4,12H,5-9,16H2,(H,18,19)/t;12-/m.0/s1
InChIKeySFCKRDFIISVZHP-WKEFIFSLSA-N
MW609.42 g/mol
LogP5.30
Rot. Bonds17

About (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid

(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid (PubChem CID 66967878) has the molecular formula C27H37Cl4N3O4 and a molecular weight of 609.42 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
PubChem CID66967878
Molecular FormulaC27H37Cl4N3O4
Molecular Weight609.42 g/mol
Exact Mass607.15
IUPAC Name(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
SMILESN[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H19Cl2NO2.C13H18Cl2N2O2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h4-7H,1-3,8-11H2,(H,18,19);1-4,12H,5-9,16H2,(H,18,19)/t;12-/m.0/s1
InChIKeySFCKRDFIISVZHP-WKEFIFSLSA-N
XLogP5.30
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.42
LogP ≤ 55.30
H-Bond Donors ≤ 53
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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Related Compounds

2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
CID 68943656
(2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid
CID 100964442
2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 86600844
6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]hexanoic acid
CID 122466735
3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid
CID 10086412
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid
CID 175046980
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane
CID 87120049
5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane
CID 144702988
(2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid
CID 54430735
4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid
CID 58706117
2-amino-3-[4-(dibutylamino)phenyl]propanoic acid
CID 170879560

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid (CID 66967878) is (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid is N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid?
The InChIKey is SFCKRDFIISVZHP-WKEFIFSLSA-N. The full InChI is InChI=1S/C14H19Cl2NO2.C13H18Cl2N2O2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h4-7H,1-3,8-11H2,(H,18,19);1-4,12H,5-9,16H2,(H,18,19)/t;12-/m.0/s1.
What are the key properties of (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid?
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid has a molecular weight of 609.42 g/mol, XLogP of 5.30, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 66967878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).