(2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid

C8H9NO6 — CID 146286791

IUPAC(2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid
SMILESC#CCOC(=O)N[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H9NO6/c1-2-3-15-8(14)9-5(7(12)13)4-6(10)11/h1,5H,3-4H2,(H,9,14)(H,10,11)(H,12,13)/t5-/m1/s1
InChIKeyBNIHQITYDDIKDO-RXMQYKEDSA-N
MW215.16 g/mol
LogP-0.73
Rot. Bonds5

About (2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid

(2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid (PubChem CID 146286791) has the molecular formula C8H9NO6 and a molecular weight of 215.16 g/mol. Its IUPAC name is (2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid.

Molecular Properties

Compound Name(2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid
PubChem CID146286791
Molecular FormulaC8H9NO6
Molecular Weight215.16 g/mol
Exact Mass215.04
IUPAC Name(2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid
SMILESC#CCOC(=O)N[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H9NO6/c1-2-3-15-8(14)9-5(7(12)13)4-6(10)11/h1,5H,3-4H2,(H,9,14)(H,10,11)(H,12,13)/t5-/m1/s1
InChIKeyBNIHQITYDDIKDO-RXMQYKEDSA-N
XLogP-0.73
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid
CID 90390791
2-(propoxycarbonylamino)butanedioic acid
CID 142164460
prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 42637951
prop-2-ynyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 71672160
(2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid
CID 12968369
5-(prop-2-ynoxycarbonylamino)pentanoic acid
CID 144787697
prop-2-ynyl 2-[2-(prop-2-ynoxycarbonylamino)hexanoylamino]hexanoate
CID 91724813
acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid
CID 118383865
2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid
CID 132518593
2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
CID 15453291
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 3513171
(2S)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]pent-4-ynoic acid
CID 129381095

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid?
The IUPAC name of (2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid (CID 146286791) is (2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid.
What is the SMILES notation for (2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid?
The canonical SMILES for (2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid is C#CCOC(=O)N[C@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid?
The InChIKey is BNIHQITYDDIKDO-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H9NO6/c1-2-3-15-8(14)9-5(7(12)13)4-6(10)11/h1,5H,3-4H2,(H,9,14)(H,10,11)(H,12,13)/t5-/m1/s1.
What are the key properties of (2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid?
(2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid has a molecular weight of 215.16 g/mol, XLogP of -0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid is sourced from PubChem (CID 146286791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).