(2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid

C11H20N4O5 — CID 78918601

IUPAC(2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N(CC(N)=O)CC(N)=O)C(=O)O
InChIInChI=1S/C11H20N4O5/c1-6(2)3-7(10(18)19)14-11(20)15(4-8(12)16)5-9(13)17/h6-7H,3-5H2,1-2H3,(H2,12,16)(H2,13,17)(H,14,20)(H,18,19)/t7-/m0/s1
InChIKeyIKIGTTCTYNIMSU-ZETCQYMHSA-N
MW288.30 g/mol
LogP-1.53
Rot. Bonds8

About (2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid

(2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 78918601) has the molecular formula C11H20N4O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID78918601
Molecular FormulaC11H20N4O5
Molecular Weight288.30 g/mol
Exact Mass288.14
IUPAC Name(2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N(CC(N)=O)CC(N)=O)C(=O)O
InChIInChI=1S/C11H20N4O5/c1-6(2)3-7(10(18)19)14-11(20)15(4-8(12)16)5-9(13)17/h6-7H,3-5H2,1-2H3,(H2,12,16)(H2,13,17)(H,14,20)(H,18,19)/t7-/m0/s1
InChIKeyIKIGTTCTYNIMSU-ZETCQYMHSA-N
XLogP-1.53
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-1.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(dimethylcarbamoylamino)-4-methylpentanoic acid
CID 61194019
(2R)-2-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976291
4-methyl-2-[[methyl(propan-2-yl)carbamoyl]amino]pentanoic acid
CID 61181963
2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxybutanoic acid
CID 62921939
(2R)-2-[[ethyl(2-hydroxyethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976504
2-[[(2-amino-2-oxoethyl)-(2-methylpropyl)carbamoyl]amino]propanoic acid
CID 55003903
2-[[ethyl(2-ethylbutyl)carbamoyl]amino]-4-methylpentanoic acid
CID 61437733
2-[[butyl(ethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 61185864
(2S,3S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-methylpentanoic acid
CID 62923883
(2S)-2-[[ethyl(2-methoxyethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 54947939
(2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 62922822
(2R)-2-[[ethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976183

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid (CID 78918601) is (2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)N(CC(N)=O)CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is IKIGTTCTYNIMSU-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H20N4O5/c1-6(2)3-7(10(18)19)14-11(20)15(4-8(12)16)5-9(13)17/h6-7H,3-5H2,1-2H3,(H2,12,16)(H2,13,17)(H,14,20)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 288.30 g/mol, XLogP of -1.53, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 78918601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).