(2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid

C14H29N3O3 — CID 107565891

IUPAC(2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCCN(C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C14H29N3O3/c1-6-7-12(13(18)19)16-14(20)15-8-9-17(10(2)3)11(4)5/h10-12H,6-9H2,1-5H3,(H,18,19)(H2,15,16,20)/t12-/m0/s1
InChIKeyUCNURGQPASLBFX-LBPRGKRZSA-N
MW287.40 g/mol
LogP1.66
Rot. Bonds9

About (2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid

(2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid (PubChem CID 107565891) has the molecular formula C14H29N3O3 and a molecular weight of 287.40 g/mol. Its IUPAC name is (2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
PubChem CID107565891
Molecular FormulaC14H29N3O3
Molecular Weight287.40 g/mol
Exact Mass287.22
IUPAC Name(2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCCN(C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C14H29N3O3/c1-6-7-12(13(18)19)16-14(20)15-8-9-17(10(2)3)11(4)5/h10-12H,6-9H2,1-5H3,(H,18,19)(H2,15,16,20)/t12-/m0/s1
InChIKeyUCNURGQPASLBFX-LBPRGKRZSA-N
XLogP1.66
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 61180979
(2S)-2-[2-[butan-2-yl(methyl)amino]ethylcarbamoylamino]pentanoic acid
CID 114134201
(2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]pentanoic acid
CID 107566847
2-(2-propylsulfonylethylcarbamoylamino)pentanoic acid
CID 106722812
(2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid
CID 107566736
(2R)-2-(2-acetamidoethylcarbamoylamino)pentanoic acid
CID 107566228
(2R)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
CID 79009736
(2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid
CID 107566702
2-(3-ethylsulfonylpropylcarbamoylamino)pentanoic acid
CID 65093773
2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 16790600
(2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid
CID 94208084
(2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid
CID 107827554

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid (CID 107565891) is (2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid is CCC[C@H](NC(=O)NCCN(C(C)C)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid?
The InChIKey is UCNURGQPASLBFX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H29N3O3/c1-6-7-12(13(18)19)16-14(20)15-8-9-17(10(2)3)11(4)5/h10-12H,6-9H2,1-5H3,(H,18,19)(H2,15,16,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid?
(2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid has a molecular weight of 287.40 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 107565891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).