2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid

C14H19N3O4S — CID 18220005

IUPAC2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid
SMILESNC(CS)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C14H19N3O4S/c15-10(8-22)13(20)17-11(14(21)16-7-12(18)19)6-9-4-2-1-3-5-9/h1-5,10-11,22H,6-8,15H2,(H,16,21)(H,17,20)(H,18,19)
InChIKeyHEPLXMBVMCXTBP-UHFFFAOYSA-N
MW325.39 g/mol
LogP-0.83
Rot. Bonds8

About 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid

2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 18220005) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid
PubChem CID18220005
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid
SMILESNC(CS)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C14H19N3O4S/c15-10(8-22)13(20)17-11(14(21)16-7-12(18)19)6-9-4-2-1-3-5-9/h1-5,10-11,22H,6-8,15H2,(H,16,21)(H,17,20)(H,18,19)
InChIKeyHEPLXMBVMCXTBP-UHFFFAOYSA-N
XLogP-0.83
TPSA121.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 5-0.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18260738
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18258741
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18262333
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18482042
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18256354
3-amino-4-[[1-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251996
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18299804
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18299744
2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14332082
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 18742668
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18219816
2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18255436

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid (CID 18220005) is 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid is NC(CS)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid?
The InChIKey is HEPLXMBVMCXTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c15-10(8-22)13(20)17-11(14(21)16-7-12(18)19)6-9-4-2-1-3-5-9/h1-5,10-11,22H,6-8,15H2,(H,16,21)(H,17,20)(H,18,19).
What are the key properties of 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid?
2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 325.39 g/mol, XLogP of -0.83, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 18220005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).