(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-thiophen-2-ylpropanoic acid

C13H16N4O3S — CID 22843702

IUPAC(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cccs1)C(=O)O
InChIInChI=1S/C13H16N4O3S/c14-10(4-8-6-15-7-16-8)12(18)17-11(13(19)20)5-9-2-1-3-21-9/h1-3,6-7,10-11H,4-5,14H2,(H,15,16)(H,17,18)(H,19,20)/t10-,11-/m0/s1
InChIKeyMFWFGIMFZZSSSO-QWRGUYRKSA-N
MW308.36 g/mol
LogP0.15
Rot. Bonds7

About (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-thiophen-2-ylpropanoic acid

(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 22843702) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-thiophen-2-ylpropanoic acid
PubChem CID22843702
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cccs1)C(=O)O
InChIInChI=1S/C13H16N4O3S/c14-10(4-8-6-15-7-16-8)12(18)17-11(13(19)20)5-9-2-1-3-21-9/h1-3,6-7,10-11H,4-5,14H2,(H,15,16)(H,17,18)(H,19,20)/t10-,11-/m0/s1
InChIKeyMFWFGIMFZZSSSO-QWRGUYRKSA-N
XLogP0.15
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-thiophen-2-ylpropanoic acid (CID 22843702) is (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-thiophen-2-ylpropanoic acid is N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cccs1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is MFWFGIMFZZSSSO-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H16N4O3S/c14-10(4-8-6-15-7-16-8)12(18)17-11(13(19)20)5-9-2-1-3-21-9/h1-3,6-7,10-11H,4-5,14H2,(H,15,16)(H,17,18)(H,19,20)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-thiophen-2-ylpropanoic acid?
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 308.36 g/mol, XLogP of 0.15, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 22843702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).