(2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanamide

C12H23N3O4 — CID 101137759

IUPAC(2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanamide
SMILESCC[C@H](C)C(NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(N)=O
InChIInChI=1S/C12H23N3O4/c1-5-6(2)9(11(13)18)15-12(19)10(7(3)16)14-8(4)17/h6-7,9-10,16H,5H2,1-4H3,(H2,13,18)(H,14,17)(H,15,19)/t6-,7+,9?,10-/m0/s1
InChIKeyDFWFWVAEUMYLAL-JUEDPZOZSA-N
MW273.33 g/mol
LogP-1.11
Rot. Bonds7

About (2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanamide

(2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanamide (PubChem CID 101137759) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanamide
PubChem CID101137759
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanamide
SMILESCC[C@H](C)C(NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(N)=O
InChIInChI=1S/C12H23N3O4/c1-5-6(2)9(11(13)18)15-12(19)10(7(3)16)14-8(4)17/h6-7,9-10,16H,5H2,1-4H3,(H2,13,18)(H,14,17)(H,15,19)/t6-,7+,9?,10-/m0/s1
InChIKeyDFWFWVAEUMYLAL-JUEDPZOZSA-N
XLogP-1.11
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Ser-Leu
CID 7015695
2-[(2-Amino-4-methylpentanoyl)amino]-3-hydroxypropanoic acid
CID 3621685
MART-1 (27-35) (human)
CID 9897305
Ile-Thr
CID 18218220
Leucylthreonine
CID 18218222
Thr-Leu
CID 7021828
Thr-Val
CID 7020902
Ser-Ile
CID 71429009
Ac-D-Ser-Lys-Leu-NH2
CID 117695847
(-)-Ternatin
CID 11707536
Isoleucylserine
CID 14426033
Thr-Ile
CID 57281443

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanamide (CID 101137759) is (2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanamide is CC[C@H](C)C(NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(N)=O.
What is the InChIKey of (2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanamide?
The InChIKey is DFWFWVAEUMYLAL-JUEDPZOZSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-5-6(2)9(11(13)18)15-12(19)10(7(3)16)14-8(4)17/h6-7,9-10,16H,5H2,1-4H3,(H2,13,18)(H,14,17)(H,15,19)/t6-,7+,9?,10-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanamide?
(2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanamide has a molecular weight of 273.33 g/mol, XLogP of -1.11, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 101137759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).