(3R,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dimethylheptanoic acid

C12H24N2O3 — CID 87609587

IUPAC(3R,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dimethylheptanoic acid
SMILESCC[C@@H](C)[C@@H](C)[C@@H](CC(=O)O)NC(=O)[C@H](C)N
InChIInChI=1S/C12H24N2O3/c1-5-7(2)8(3)10(6-11(15)16)14-12(17)9(4)13/h7-10H,5-6,13H2,1-4H3,(H,14,17)(H,15,16)/t7-,8-,9+,10-/m1/s1
InChIKeyFQEPYKGCQXWXMU-DOLQZWNJSA-N
MW244.33 g/mol
LogP0.98
Rot. Bonds7

About (3R,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dimethylheptanoic acid

(3R,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dimethylheptanoic acid (PubChem CID 87609587) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is (3R,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dimethylheptanoic acid.

Molecular Properties

Compound Name(3R,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dimethylheptanoic acid
PubChem CID87609587
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name(3R,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dimethylheptanoic acid
SMILESCC[C@@H](C)[C@@H](C)[C@@H](CC(=O)O)NC(=O)[C@H](C)N
InChIInChI=1S/C12H24N2O3/c1-5-7(2)8(3)10(6-11(15)16)14-12(17)9(4)13/h7-10H,5-6,13H2,1-4H3,(H,14,17)(H,15,16)/t7-,8-,9+,10-/m1/s1
InChIKeyFQEPYKGCQXWXMU-DOLQZWNJSA-N
XLogP0.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dimethylheptanoic acid with MolForge

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Related Compounds

(3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid
CID 87610116
(2S)-2-amino-N-pentan-3-ylpropanamide
CID 14333664
3-[[(2R)-2-aminopropanoyl]amino]butanoic acid
CID 78973363
1-[[(2R)-2-aminopropanoyl]amino]propylphosphonic acid
CID 11820419
(2S,3S)-2-amino-3-methyl-N-(2-methylpentan-3-yl)pentanamide
CID 61472767
methyl 2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoate
CID 61146510
(2S)-2-amino-N-[(3S)-4-phosphanyloxyhexan-3-yl]propanamide
CID 59038627
3-[[(2S)-2-aminopentanoyl]amino]-4-methylpentanoic acid
CID 107570372
(2S)-2-amino-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]propanamide
CID 22819051
3-[(2-amino-3-methylpentanoyl)amino]butanoic acid
CID 61161973
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18233443
(3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid
CID 166000578

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dimethylheptanoic acid?
The IUPAC name of (3R,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dimethylheptanoic acid (CID 87609587) is (3R,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dimethylheptanoic acid.
What is the SMILES notation for (3R,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dimethylheptanoic acid?
The canonical SMILES for (3R,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dimethylheptanoic acid is CC[C@@H](C)[C@@H](C)[C@@H](CC(=O)O)NC(=O)[C@H](C)N.
What is the InChIKey of (3R,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dimethylheptanoic acid?
The InChIKey is FQEPYKGCQXWXMU-DOLQZWNJSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-5-7(2)8(3)10(6-11(15)16)14-12(17)9(4)13/h7-10H,5-6,13H2,1-4H3,(H,14,17)(H,15,16)/t7-,8-,9+,10-/m1/s1.
What are the key properties of (3R,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dimethylheptanoic acid?
(3R,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dimethylheptanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3-[[(2S)-2-aminopropanoyl]amino]-4,5-dimethylheptanoic acid is sourced from PubChem (CID 87609587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).