2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid

C14H18BrN3O4S — CID 71525377

IUPAC2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid
SMILESCSCC[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C14H18BrN3O4S/c1-23-7-6-11(13(21)16-8-12(19)20)18-14(22)17-10-4-2-9(15)3-5-10/h2-5,11H,6-8H2,1H3,(H,16,21)(H,19,20)(H2,17,18,22)/t11-/m0/s1
InChIKeyAPOCNKWKDAQCPO-NSHDSACASA-N
MW404.29 g/mol
LogP1.89
Rot. Bonds8

About 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid

2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid (PubChem CID 71525377) has the molecular formula C14H18BrN3O4S and a molecular weight of 404.29 g/mol. Its IUPAC name is 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid
PubChem CID71525377
Molecular FormulaC14H18BrN3O4S
Molecular Weight404.29 g/mol
Exact Mass403.02
IUPAC Name2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid
SMILESCSCC[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C14H18BrN3O4S/c1-23-7-6-11(13(21)16-8-12(19)20)18-14(22)17-10-4-2-9(15)3-5-10/h2-5,11H,6-8H2,1H3,(H,16,21)(H,19,20)(H2,17,18,22)/t11-/m0/s1
InChIKeyAPOCNKWKDAQCPO-NSHDSACASA-N
XLogP1.89
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid (CID 71525377) is 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid is CSCC[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid?
The InChIKey is APOCNKWKDAQCPO-NSHDSACASA-N. The full InChI is InChI=1S/C14H18BrN3O4S/c1-23-7-6-11(13(21)16-8-12(19)20)18-14(22)17-10-4-2-9(15)3-5-10/h2-5,11H,6-8H2,1H3,(H,16,21)(H,19,20)(H2,17,18,22)/t11-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid?
2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid has a molecular weight of 404.29 g/mol, XLogP of 1.89, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid is sourced from PubChem (CID 71525377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).