2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid

C11H18N4O7 — CID 18235506

IUPAC2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid
SMILESCC(N)C(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C11H18N4O7/c1-5(12)10(20)14-3-7(16)13-4-8(17)15-6(11(21)22)2-9(18)19/h5-6H,2-4,12H2,1H3,(H,13,16)(H,14,20)(H,15,17)(H,18,19)(H,21,22)
InChIKeySQPLQQGKTAXDHP-UHFFFAOYSA-N
MW318.29 g/mol
LogP-3.39
Rot. Bonds9

About 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid

2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid (PubChem CID 18235506) has the molecular formula C11H18N4O7 and a molecular weight of 318.29 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid
PubChem CID18235506
Molecular FormulaC11H18N4O7
Molecular Weight318.29 g/mol
Exact Mass318.12
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid
SMILESCC(N)C(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C11H18N4O7/c1-5(12)10(20)14-3-7(16)13-4-8(17)15-6(11(21)22)2-9(18)19/h5-6H,2-4,12H2,1H3,(H,13,16)(H,14,20)(H,15,17)(H,18,19)(H,21,22)
InChIKeySQPLQQGKTAXDHP-UHFFFAOYSA-N
XLogP-3.39
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.29
LogP ≤ 5-3.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid
CID 18218381
4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18235505
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid
CID 18234317
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 18239072
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid
CID 18257422
(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]pentanedioic acid
CID 145453586
2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid;hydrate
CID 86146096
2-[[4-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18235414
(2S)-6-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]hexanoic acid
CID 14299171
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18235515
2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 10121570
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18294270

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid (CID 18235506) is 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid is CC(N)C(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid?
The InChIKey is SQPLQQGKTAXDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O7/c1-5(12)10(20)14-3-7(16)13-4-8(17)15-6(11(21)22)2-9(18)19/h5-6H,2-4,12H2,1H3,(H,13,16)(H,14,20)(H,15,17)(H,18,19)(H,21,22).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid?
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 318.29 g/mol, XLogP of -3.39, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 18235506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).