(2S,3S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-methylpentanamide

C12H21N5O2 — CID 73353611

IUPAC(2S,3S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C12H21N5O2/c1-3-7(2)10(13)12(19)17-9(11(14)18)4-8-5-15-6-16-8/h5-7,9-10H,3-4,13H2,1-2H3,(H2,14,18)(H,15,16)(H,17,19)/t7-,9-,10-/m0/s1
InChIKeyPWFNQZONFPMCIG-HGNGGELXSA-N
MW267.33 g/mol
LogP-0.70
Rot. Bonds7

About (2S,3S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-methylpentanamide

(2S,3S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-methylpentanamide (PubChem CID 73353611) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-methylpentanamide
PubChem CID73353611
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name(2S,3S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C12H21N5O2/c1-3-7(2)10(13)12(19)17-9(11(14)18)4-8-5-15-6-16-8/h5-7,9-10H,3-4,13H2,1-2H3,(H2,14,18)(H,15,16)(H,17,19)/t7-,9-,10-/m0/s1
InChIKeyPWFNQZONFPMCIG-HGNGGELXSA-N
XLogP-0.70
TPSA126.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-methylpentanamide (CID 73353611) is (2S,3S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O.
What is the InChIKey of (2S,3S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-methylpentanamide?
The InChIKey is PWFNQZONFPMCIG-HGNGGELXSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-3-7(2)10(13)12(19)17-9(11(14)18)4-8-5-15-6-16-8/h5-7,9-10H,3-4,13H2,1-2H3,(H2,14,18)(H,15,16)(H,17,19)/t7-,9-,10-/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-methylpentanamide?
(2S,3S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-methylpentanamide has a molecular weight of 267.33 g/mol, XLogP of -0.70, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 73353611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).