(2R,4S)-2-amino-5-(ethylamino)-4-hydroxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid

C16H21N3O4 — CID 11244087

IUPAC(2R,4S)-2-amino-5-(ethylamino)-4-hydroxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid
SMILESCCNC(=O)[C@](O)(Cc1c[nH]c2ccccc12)C[C@@H](N)C(=O)O
InChIInChI=1S/C16H21N3O4/c1-2-18-15(22)16(23,8-12(17)14(20)21)7-10-9-19-13-6-4-3-5-11(10)13/h3-6,9,12,19,23H,2,7-8,17H2,1H3,(H,18,22)(H,20,21)/t12-,16+/m1/s1
InChIKeyNEKSRFYOYSSJHD-WBMJQRKESA-N
MW319.36 g/mol
LogP0.38
Rot. Bonds7

About (2R,4S)-2-amino-5-(ethylamino)-4-hydroxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid

(2R,4S)-2-amino-5-(ethylamino)-4-hydroxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid (PubChem CID 11244087) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2R,4S)-2-amino-5-(ethylamino)-4-hydroxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R,4S)-2-amino-5-(ethylamino)-4-hydroxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid
PubChem CID11244087
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(2R,4S)-2-amino-5-(ethylamino)-4-hydroxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid
SMILESCCNC(=O)[C@](O)(Cc1c[nH]c2ccccc12)C[C@@H](N)C(=O)O
InChIInChI=1S/C16H21N3O4/c1-2-18-15(22)16(23,8-12(17)14(20)21)7-10-9-19-13-6-4-3-5-11(10)13/h3-6,9,12,19,23H,2,7-8,17H2,1H3,(H,18,22)(H,20,21)/t12-,16+/m1/s1
InChIKeyNEKSRFYOYSSJHD-WBMJQRKESA-N
XLogP0.38
TPSA128.44 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid
CID 58835525
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
acetylene;4-amino-2-hydroxy-2-[2-(1H-indol-3-yl)ethyl]pentanedioic acid;but-2-yne
CID 158928090
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;methanesulfonic acid
CID 121440286
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 88778377
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-hydroxy-2-phenylpropanoic acid
CID 86649661

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-amino-5-(ethylamino)-4-hydroxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid?
The IUPAC name of (2R,4S)-2-amino-5-(ethylamino)-4-hydroxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid (CID 11244087) is (2R,4S)-2-amino-5-(ethylamino)-4-hydroxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid.
What is the SMILES notation for (2R,4S)-2-amino-5-(ethylamino)-4-hydroxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid?
The canonical SMILES for (2R,4S)-2-amino-5-(ethylamino)-4-hydroxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid is CCNC(=O)[C@](O)(Cc1c[nH]c2ccccc12)C[C@@H](N)C(=O)O.
What is the InChIKey of (2R,4S)-2-amino-5-(ethylamino)-4-hydroxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid?
The InChIKey is NEKSRFYOYSSJHD-WBMJQRKESA-N. The full InChI is InChI=1S/C16H21N3O4/c1-2-18-15(22)16(23,8-12(17)14(20)21)7-10-9-19-13-6-4-3-5-11(10)13/h3-6,9,12,19,23H,2,7-8,17H2,1H3,(H,18,22)(H,20,21)/t12-,16+/m1/s1.
What are the key properties of (2R,4S)-2-amino-5-(ethylamino)-4-hydroxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid?
(2R,4S)-2-amino-5-(ethylamino)-4-hydroxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid has a molecular weight of 319.36 g/mol, XLogP of 0.38, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-amino-5-(ethylamino)-4-hydroxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid is sourced from PubChem (CID 11244087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).