(2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid

C14H27N3O3 — CID 61475973

IUPAC(2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NC(C)CN1CCCC1)C(=O)O
InChIInChI=1S/C14H27N3O3/c1-4-10(2)12(13(18)19)16-14(20)15-11(3)9-17-7-5-6-8-17/h10-12H,4-9H2,1-3H3,(H,18,19)(H2,15,16,20)/t10?,11?,12-/m0/s1
InChIKeyJMZGWCOYDZLWOK-MCIGGMRASA-N
MW285.39 g/mol
LogP1.27
Rot. Bonds7

About (2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid

(2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid (PubChem CID 61475973) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
PubChem CID61475973
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name(2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NC(C)CN1CCCC1)C(=O)O
InChIInChI=1S/C14H27N3O3/c1-4-10(2)12(13(18)19)16-14(20)15-11(3)9-17-7-5-6-8-17/h10-12H,4-9H2,1-3H3,(H,18,19)(H2,15,16,20)/t10?,11?,12-/m0/s1
InChIKeyJMZGWCOYDZLWOK-MCIGGMRASA-N
XLogP1.27
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
(2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 54953860
1-ethyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 115590502
(2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 107566478
3-methyl-2-(pentan-2-ylcarbamoylamino)pentanoic acid
CID 61183090
(2S)-2-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 107566498
1-propyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 115590520
(2S)-4-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 61475849
2-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)acetic acid
CID 61499964
(2R,3S)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoic acid
CID 51420775
1-butyl-3-(1-pyrrolidin-1-ylpropan-2-yl)urea
CID 115590501
3-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 54953755

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid (CID 61475973) is (2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid is CCC(C)[C@H](NC(=O)NC(C)CN1CCCC1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid?
The InChIKey is JMZGWCOYDZLWOK-MCIGGMRASA-N. The full InChI is InChI=1S/C14H27N3O3/c1-4-10(2)12(13(18)19)16-14(20)15-11(3)9-17-7-5-6-8-17/h10-12H,4-9H2,1-3H3,(H,18,19)(H2,15,16,20)/t10?,11?,12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid?
(2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid has a molecular weight of 285.39 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 61475973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).