O-[(2R)-2-acetamido-3-amino-3-oxopropyl] 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate

C14H22N6O4S — CID 140787071

IUPACO-[(2R)-2-acetamido-3-amino-3-oxopropyl] 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate
SMILESCC(=O)N[C@H](COC(=S)C(Cc1cnc[nH]1)NC(=O)CCN)C(N)=O
InChIInChI=1S/C14H22N6O4S/c1-8(21)19-11(13(16)23)6-24-14(25)10(20-12(22)2-3-15)4-9-5-17-7-18-9/h5,7,10-11H,2-4,6,15H2,1H3,(H2,16,23)(H,17,18)(H,19,21)(H,20,22)/t10?,11-/m1/s1
InChIKeyIQQFTFRIJZHPHA-RRKGBCIJSA-N
MW370.44 g/mol
LogP-1.88
Rot. Bonds10

About O-[(2R)-2-acetamido-3-amino-3-oxopropyl] 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate

O-[(2R)-2-acetamido-3-amino-3-oxopropyl] 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate (PubChem CID 140787071) has the molecular formula C14H22N6O4S and a molecular weight of 370.44 g/mol. Its IUPAC name is O-[(2R)-2-acetamido-3-amino-3-oxopropyl] 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate.

Molecular Properties

Compound NameO-[(2R)-2-acetamido-3-amino-3-oxopropyl] 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate
PubChem CID140787071
Molecular FormulaC14H22N6O4S
Molecular Weight370.44 g/mol
Exact Mass370.14
IUPAC NameO-[(2R)-2-acetamido-3-amino-3-oxopropyl] 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate
SMILESCC(=O)N[C@H](COC(=S)C(Cc1cnc[nH]1)NC(=O)CCN)C(N)=O
InChIInChI=1S/C14H22N6O4S/c1-8(21)19-11(13(16)23)6-24-14(25)10(20-12(22)2-3-15)4-9-5-17-7-18-9/h5,7,10-11H,2-4,6,15H2,1H3,(H2,16,23)(H,17,18)(H,19,21)(H,20,22)/t10?,11-/m1/s1
InChIKeyIQQFTFRIJZHPHA-RRKGBCIJSA-N
XLogP-1.88
TPSA165.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-methylprop-2-enoylamino) (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 175324960
S-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate
CID 87745263
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 70890007
(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 92523863
2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 23278346
(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide
CID 50942618
3-amino-N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]propanamide
CID 53261870
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 71587844
ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 141343752
3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate
CID 66571938
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid
CID 154500838

Frequently Asked Questions

What is the IUPAC name of O-[(2R)-2-acetamido-3-amino-3-oxopropyl] 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate?
The IUPAC name of O-[(2R)-2-acetamido-3-amino-3-oxopropyl] 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate (CID 140787071) is O-[(2R)-2-acetamido-3-amino-3-oxopropyl] 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate.
What is the SMILES notation for O-[(2R)-2-acetamido-3-amino-3-oxopropyl] 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate?
The canonical SMILES for O-[(2R)-2-acetamido-3-amino-3-oxopropyl] 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate is CC(=O)N[C@H](COC(=S)C(Cc1cnc[nH]1)NC(=O)CCN)C(N)=O.
What is the InChIKey of O-[(2R)-2-acetamido-3-amino-3-oxopropyl] 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate?
The InChIKey is IQQFTFRIJZHPHA-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H22N6O4S/c1-8(21)19-11(13(16)23)6-24-14(25)10(20-12(22)2-3-15)4-9-5-17-7-18-9/h5,7,10-11H,2-4,6,15H2,1H3,(H2,16,23)(H,17,18)(H,19,21)(H,20,22)/t10?,11-/m1/s1.
What are the key properties of O-[(2R)-2-acetamido-3-amino-3-oxopropyl] 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate?
O-[(2R)-2-acetamido-3-amino-3-oxopropyl] 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate has a molecular weight of 370.44 g/mol, XLogP of -1.88, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2R)-2-acetamido-3-amino-3-oxopropyl] 2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate is sourced from PubChem (CID 140787071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).