(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-(2-methylpropyl)butanamide

C12H25N3O2 — CID 86589155

IUPAC(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-(2-methylpropyl)butanamide
SMILESCC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
InChIInChI=1S/C12H25N3O2/c1-7(2)6-14-12(17)10(8(3)4)15-11(16)9(5)13/h7-10H,6,13H2,1-5H3,(H,14,17)(H,15,16)/t9-,10-/m0/s1
InChIKeyDMTMACIHWSKLEK-UWVGGRQHSA-N
MW243.35 g/mol
LogP0.25
Rot. Bonds6

About (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-(2-methylpropyl)butanamide

(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-(2-methylpropyl)butanamide (PubChem CID 86589155) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-(2-methylpropyl)butanamide
PubChem CID86589155
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-(2-methylpropyl)butanamide
SMILESCC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
InChIInChI=1S/C12H25N3O2/c1-7(2)6-14-12(17)10(8(3)4)15-11(16)9(5)13/h7-10H,6,13H2,1-5H3,(H,14,17)(H,15,16)/t9-,10-/m0/s1
InChIKeyDMTMACIHWSKLEK-UWVGGRQHSA-N
XLogP0.25
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-3-methylbutanamide;azane;ethane
CID 143299850
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide;hydrobromide
CID 18600444
2-amino-3-methyl-N-(2-methylpropyl)butanamide
CID 19602466
2-(2-aminopropanoylamino)-3-methylbutanamide
CID 22282408
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18240273
tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 86589156
2-amino-3,3-dimethyl-N-(2-methylpropyl)butanamide
CID 76892696
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18236933
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18240505
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18240265
[(2S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 66594730
2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 100953040

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-(2-methylpropyl)butanamide?
The IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-(2-methylpropyl)butanamide (CID 86589155) is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-(2-methylpropyl)butanamide is CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-(2-methylpropyl)butanamide?
The InChIKey is DMTMACIHWSKLEK-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-7(2)6-14-12(17)10(8(3)4)15-11(16)9(5)13/h7-10H,6,13H2,1-5H3,(H,14,17)(H,15,16)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-(2-methylpropyl)butanamide?
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-(2-methylpropyl)butanamide has a molecular weight of 243.35 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methyl-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 86589155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).