methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate

C10H20N2O3 — CID 103954799

IUPACmethyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CCN
InChIInChI=1S/C10H20N2O3/c1-7(2)6-8(10(14)15-3)12-9(13)4-5-11/h7-8H,4-6,11H2,1-3H3,(H,12,13)/t8-/m0/s1
InChIKeyYGPPVAIOIDBMQX-QMMMGPOBSA-N
MW216.28 g/mol
LogP0.04
Rot. Bonds6

About methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate

methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate (PubChem CID 103954799) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate
PubChem CID103954799
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Namemethyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CCN
InChIInChI=1S/C10H20N2O3/c1-7(2)6-8(10(14)15-3)12-9(13)4-5-11/h7-8H,4-6,11H2,1-3H3,(H,12,13)/t8-/m0/s1
InChIKeyYGPPVAIOIDBMQX-QMMMGPOBSA-N
XLogP0.04
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate
CID 11973839
methyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate
CID 113358137
methyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate
CID 101422018
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
CID 14260838
methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate
CID 81076154
methyl 4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoate
CID 43229599
methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate
CID 103954861
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605
methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 22872263
methyl 2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 19957218
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate (CID 103954799) is methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CCN.
What is the InChIKey of methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate?
The InChIKey is YGPPVAIOIDBMQX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-7(2)6-8(10(14)15-3)12-9(13)4-5-11/h7-8H,4-6,11H2,1-3H3,(H,12,13)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate?
methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate has a molecular weight of 216.28 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate is sourced from PubChem (CID 103954799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).