(2S)-2-[[(1S)-4-amino-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid

C13H22N6O7 — CID 91663287

IUPAC(2S)-2-[[(1S)-4-amino-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
SMILESCC(O)[C@H](N)c1nnc([C@H](CCC(N)=O)NC(=O)N[C@@H](CO)C(=O)O)o1
InChIInChI=1S/C13H22N6O7/c1-5(21)9(15)11-19-18-10(26-11)6(2-3-8(14)22)16-13(25)17-7(4-20)12(23)24/h5-7,9,20-21H,2-4,15H2,1H3,(H2,14,22)(H,23,24)(H2,16,17,25)/t5?,6-,7-,9-/m0/s1
InChIKeySRNQPYBWRIETFQ-IQJSGTJYSA-N
MW374.35 g/mol
LogP-2.50
Rot. Bonds10

About (2S)-2-[[(1S)-4-amino-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid

(2S)-2-[[(1S)-4-amino-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 91663287) has the molecular formula C13H22N6O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is (2S)-2-[[(1S)-4-amino-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-4-amino-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
PubChem CID91663287
Molecular FormulaC13H22N6O7
Molecular Weight374.35 g/mol
Exact Mass374.15
IUPAC Name(2S)-2-[[(1S)-4-amino-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid
SMILESCC(O)[C@H](N)c1nnc([C@H](CCC(N)=O)NC(=O)N[C@@H](CO)C(=O)O)o1
InChIInChI=1S/C13H22N6O7/c1-5(21)9(15)11-19-18-10(26-11)6(2-3-8(14)22)16-13(25)17-7(4-20)12(23)24/h5-7,9,20-21H,2-4,15H2,1H3,(H2,14,22)(H,23,24)(H2,16,17,25)/t5?,6-,7-,9-/m0/s1
InChIKeySRNQPYBWRIETFQ-IQJSGTJYSA-N
XLogP-2.50
TPSA226.92 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.35
LogP ≤ 5-2.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(1S)-4-amino-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-4-amino-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(1S)-4-amino-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid (CID 91663287) is (2S)-2-[[(1S)-4-amino-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-4-amino-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-4-amino-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid is CC(O)[C@H](N)c1nnc([C@H](CCC(N)=O)NC(=O)N[C@@H](CO)C(=O)O)o1.
What is the InChIKey of (2S)-2-[[(1S)-4-amino-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is SRNQPYBWRIETFQ-IQJSGTJYSA-N. The full InChI is InChI=1S/C13H22N6O7/c1-5(21)9(15)11-19-18-10(26-11)6(2-3-8(14)22)16-13(25)17-7(4-20)12(23)24/h5-7,9,20-21H,2-4,15H2,1H3,(H2,14,22)(H,23,24)(H2,16,17,25)/t5?,6-,7-,9-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-4-amino-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid?
(2S)-2-[[(1S)-4-amino-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 374.35 g/mol, XLogP of -2.50, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-4-amino-1-[5-[(1S)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-4-oxobutyl]carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 91663287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).