(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide

C9H15N5O2S — CID 15294285

IUPAC(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide
SMILESNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CS
InChIInChI=1S/C9H15N5O2S/c10-6(3-17)9(16)14-7(8(11)15)1-5-2-12-4-13-5/h2,4,6-7,17H,1,3,10H2,(H2,11,15)(H,12,13)(H,14,16)/t6-,7-/m0/s1
InChIKeyJIHASAKKAIHWHH-BQBZGAKWSA-N
MW257.32 g/mol
LogP-1.82
Rot. Bonds6

About (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide

(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 15294285) has the molecular formula C9H15N5O2S and a molecular weight of 257.32 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide
PubChem CID15294285
Molecular FormulaC9H15N5O2S
Molecular Weight257.32 g/mol
Exact Mass257.09
IUPAC Name(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide
SMILESNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CS
InChIInChI=1S/C9H15N5O2S/c10-6(3-17)9(16)14-7(8(11)15)1-5-2-12-4-13-5/h2,4,6-7,17H,1,3,10H2,(H2,11,15)(H,12,13)(H,14,16)/t6-,7-/m0/s1
InChIKeyJIHASAKKAIHWHH-BQBZGAKWSA-N
XLogP-1.82
TPSA126.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 5-1.82
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

(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175863053
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 175911621
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18260635
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18257851
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18255858
2-amino-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 19882267
5-[[5-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoic acid
CID 18256609
2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18257722
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18219054
(2S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 7408731
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18255843
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18257883

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide (CID 15294285) is (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide is NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CS.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is JIHASAKKAIHWHH-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H15N5O2S/c10-6(3-17)9(16)14-7(8(11)15)1-5-2-12-4-13-5/h2,4,6-7,17H,1,3,10H2,(H2,11,15)(H,12,13)(H,14,16)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide?
(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 257.32 g/mol, XLogP of -1.82, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 15294285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).